Stop the war!Остановите войну!
for scientists:
default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDSearch dblp for Publications
export results for "toc:db/journals/jcisd/jcisd52.bht:"
download as .bib file
@article{DBLP:journals/jcisd/AbdulHameedCSSWT12,
author = {Mohamed Diwan M. AbdulHameed and
Sidhartha Chaudhury and
Narender Singh and
Hongmao Sun and
Anders Wallqvist and
Gregory J. Tawa},
title = {Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {492--505},
year = {2012},
url = {https://doi.org/10.1021/ci2003544},
doi = {10.1021/CI2003544},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AbdulHameedCSSWT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlcaroBCFFO12,
author = {Stefano Alcaro and
Adriana Bolasco and
Roberto Cirilli and
Rosella Ferretti and
Rossella Fioravanti and
Francesco Ortuso},
title = {Computer-Aided Molecular Design of Asymmetric Pyrazole Derivatives
with Exceptional Enantioselective Recognition toward the Chiralcel
{OJ-H} Stationary Phase},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {649--654},
year = {2012},
url = {https://doi.org/10.1021/ci200592h},
doi = {10.1021/CI200592H},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AlcaroBCFFO12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlencarSSLAMM12,
author = {Nelson Alberto N. de Alencar and
Paulo Robson M. Sousa and
Jos{\'{e}} Rog{\'{e}}rio A. Silva and
Jer{\^{o}}nimo Lameira and
Cl{\'{a}}udio Nahum Alves and
Sergio Mart{\'{\i}} and
Vicent Moliner},
title = {Computational Analysis of Human {OGA} Structure in Complex with PUGNAc
and NAG-Thiazoline Derivatives},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2775--2783},
year = {2012},
url = {https://doi.org/10.1021/ci2006005},
doi = {10.1021/CI2006005},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AlencarSSLAMM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AliCBHK12,
author = {Jogoth Ali and
Patrick Camilleri and
Marc B. Brown and
Andrew J. Hutt and
Stewart B. Kirton},
title = {Revisiting the General Solubility Equation: \emph{In Silico} Prediction
of Aqueous Solubility Incorporating the Effect of Topographical Polar
Surface Area},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {420--428},
year = {2012},
url = {https://doi.org/10.1021/ci200387c},
doi = {10.1021/CI200387C},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AliCBHK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AliCBHK12a,
author = {Jogoth Ali and
Patrick Camilleri and
Marc B. Brown and
Andrew J. Hutt and
Stewart B. Kirton},
title = {\emph{In Silico} Prediction of Aqueous Solubility Using Simple {QSPR}
Models: The Importance of Phenol and Phenol-like Moieties},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2950--2957},
year = {2012},
url = {https://doi.org/10.1021/ci300447c},
doi = {10.1021/CI300447C},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AliCBHK12a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AllenGLBOW12,
author = {Frank H. Allen and
Colin R. Groom and
John W. Liebeschuetz and
David A. Bardwell and
Tjelvar S. G. Olsson and
Peter A. Wood},
title = {The Hydrogen Bond Environments of 1\emph{H}-Tetrazole and Tetrazolate
Rings: The Structural Basis for Tetrazole-Carboxylic Acid Bioisosterism},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {857--866},
year = {2012},
url = {https://doi.org/10.1021/ci200521k},
doi = {10.1021/CI200521K},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AllenGLBOW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AndujarTSAPCCE12,
author = {Sebastian A. Andujar and
Rodrigo D. Tosso and
Fernando D. Suvire and
Emilio Angelina and
Nelida Peruchena and
Nuria Cabedo and
Diego Cortes and
Ricardo D. Enriz},
title = {Searching the "Biologically Relevant"Conformation of Dopamine: {A}
Computational Approach},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {99--112},
year = {2012},
url = {https://doi.org/10.1021/ci2004225},
doi = {10.1021/CI2004225},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AndujarTSAPCCE12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaedeBBCGV12,
author = {Eric J. Baede and
Ernest den Bekker and
Jan{-}Willem Boiten and
Deborah Cronin and
Rob van Gammeren and
Jacob de Vlieg},
title = {Integrated Project Views: Decision Support Platform for Drug Discovery
Project Teams},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1438--1449},
year = {2012},
url = {https://doi.org/10.1021/ci200253g},
doi = {10.1021/CI200253G},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaedeBBCGV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BakkenBBEGHKLLMW12,
author = {Gregory A. Bakken and
Andrew Bell and
Markus Boehm and
Jeremy R. Everett and
Rosalia Gonzales and
David Hepworth and
Jacquelyn L. Klug{-}McLeod and
Jeremy Lanfear and
Jens Loesel and
John Mathias and
Terence P. Wood},
title = {Shaping a Screening File for Maximal Lead Discovery Efficiency and
Effectiveness: Elimination of Molecular Redundancy},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2937--2949},
year = {2012},
url = {https://doi.org/10.1021/ci300372a},
doi = {10.1021/CI300372A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BakkenBBEGHKLLMW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Balaban12,
author = {Alexandru T. Balaban},
title = {Partitioned-Formula Periodic Tables for Diamond Hydrocarbons (Diamondoids)},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2856--2863},
year = {2012},
url = {https://doi.org/10.1021/ci300406b},
doi = {10.1021/CI300406B},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Balaban12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BallanteR12,
author = {Flavio Ballante and
Rino Ragno},
title = {3-D QSAutogrid/R: An Alternative Procedure To Build 3-D {QSAR} Models.
Methodologies and Applications},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1674--1685},
year = {2012},
url = {https://doi.org/10.1021/ci300123x},
doi = {10.1021/CI300123X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BallanteR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BarmanP12,
author = {Arghya Barman and
Rajeev Prabhakar},
title = {Protonation States of the Catalytic Dyad of {\(\beta\)}-Secretase
{(BACE1)} in the Presence of Chemically Diverse Inhibitors: {A} Molecular
Docking Study},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1275--1287},
year = {2012},
url = {https://doi.org/10.1021/ci200611t},
doi = {10.1021/CI200611T},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BarmanP12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaskaranGSML12,
author = {Sarath Kumar Baskaran and
Nabajyoti Goswami and
Sudhagar Selvaraj and
Velusamy Shanmuganathan Muthusamy and
Baddireddi Subhadra Lakshmi},
title = {Molecular Dynamics Approach to Probe the Allosteric Inhibition of
{PTP1B} by Chlorogenic and Cichoric Acid},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2004--2012},
year = {2012},
url = {https://doi.org/10.1021/ci200581g},
doi = {10.1021/CI200581G},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaskaranGSML12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BayronDS12,
author = {Jennifer A. Bayron and
Amy M. Deveau and
John M. Stubbs},
title = {Conformational Analysis of 6{\(\alpha\)}- and 6{\(\beta\)}-Naltrexol
and Derivatives and Relationship to Opioid Receptor Affinity},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {391--395},
year = {2012},
url = {https://doi.org/10.1021/ci200405u},
doi = {10.1021/CI200405U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BayronDS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BeerVGOV12,
author = {Stephanie B. A. De Beer and
Harini Venkataraman and
Daan P. Geerke and
Chris Oostenbrink and
Nico P. E. Vermeulen},
title = {Free Energy Calculations Give Insight into the Stereoselective Hydroxylation
of {\(\alpha\)}-Ionones by Engineered Cytochrome {P450} {BM3} Mutants},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2139--2148},
year = {2012},
url = {https://doi.org/10.1021/ci300243n},
doi = {10.1021/CI300243N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BeerVGOV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BerelliniWL12,
author = {Giuliano Berellini and
Nigel J. Waters and
Franco Lombardo},
title = {In silico Prediction of Total Human Plasma Clearance},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2069--2078},
year = {2012},
url = {https://doi.org/10.1021/ci300155y},
doi = {10.1021/CI300155Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BerelliniWL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BernePZNKTKLSSGK12,
author = {Sabina Berne and
Barbara Podobnik and
Neja Zupanec and
Metka Novak and
Nada Krasevec and
Samo Turk and
Branka Korosec and
Ljerka Lah and
Erika Suligoj and
Jure Stojan and
Stanislav Gobec and
Radovan Komel},
title = {Virtual Screening Yields Inhibitors of Novel Antifungal Drug Target,
Benzoate 4-Monooxygenase},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {3053--3063},
year = {2012},
url = {https://doi.org/10.1021/ci3004418},
doi = {10.1021/CI3004418},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BernePZNKTKLSSGK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BettellaRK12,
author = {Francesco Bettella and
Dawid Rasinski and
Ernst{-}Walter Knapp},
title = {Protein Secondary Structure Prediction with {SPARROW}},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {545--556},
year = {2012},
url = {https://doi.org/10.1021/ci200321u},
doi = {10.1021/CI200321U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BettellaRK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BeumingS12,
author = {Thijs Beuming and
Woody Sherman},
title = {Current Assessment of Docking into {GPCR} Crystal Structures and Homology
Models: Successes, Challenges, and Guidelines},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3263--3277},
year = {2012},
url = {https://doi.org/10.1021/ci300411b},
doi = {10.1021/CI300411B},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BeumingS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BiniashviliSK12,
author = {Tammy Biniashvili and
Ehud Schreiber and
Yossef Kliger},
title = {Improving Classical Substructure-Based Virtual Screening to Handle
Extrapolation Challenges},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {678--685},
year = {2012},
url = {https://doi.org/10.1021/ci200472s},
doi = {10.1021/CI200472S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BiniashviliSK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BinnsVT12,
author = {Michael Binns and
Sam P. de Visser and
Constantinos Theodoropoulos},
title = {Modeling Flexible Pharmacophores with Distance Geometry, Scoring,
and Bound Stretching},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {577--588},
year = {2012},
url = {https://doi.org/10.1021/ci200442h},
doi = {10.1021/CI200442H},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BinnsVT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BisignanoLBMFC12,
author = {Paola Bisignano and
Chiara Lambruschini and
Manuele Bicego and
Vittorio Murino and
Angelo D. Favia and
Andrea Cavalli},
title = {In Silico Deconstruction of ATP-Competitive Inhibitors of Glycogen
Synthase Kinase-3{\(\beta\)}},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3233--3244},
year = {2012},
url = {https://doi.org/10.1021/ci300355p},
doi = {10.1021/CI300355P},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BisignanoLBMFC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BlancoECEOMFML12,
author = {Fernando Blanco and
Billy Egan and
Laura Caboni and
Jos{\'{e}} Elguero and
John O'Brien and
Thomas McCabe and
Darren Fayne and
Mary J. Meegan and
David G. Lloyd},
title = {Study of \emph{E/Z} Isomerization in a Series of Novel Non-ligand
Binding Pocket Androgen Receptor Antagonists},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2387--2397},
year = {2012},
url = {https://doi.org/10.1021/ci300299n},
doi = {10.1021/CI300299N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BlancoECEOMFML12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrandmaierSTO12,
author = {Stefan Brandmaier and
Ullrika Sahlin and
Igor V. Tetko and
Tomas {\"{O}}berg},
title = {PLS-Optimal: {A} Stepwise D-Optimal Design Based on Latent Variables},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {975--983},
year = {2012},
url = {https://doi.org/10.1021/ci3000198},
doi = {10.1021/CI3000198},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrandmaierSTO12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrenO12,
author = {Urban Bren and
Chris Oostenbrink},
title = {Cytochrome {P450} 3A4 Inhibition by Ketoconazole: Tackling the Problem
of Ligand Cooperativity Using Molecular Dynamics Simulations and Free-Energy
Calculations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1573--1582},
year = {2012},
url = {https://doi.org/10.1021/ci300118x},
doi = {10.1021/CI300118X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrenO12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrinkmannGM12,
author = {Gunnar Brinkmann and
Jan Goedgebeur and
Brendan D. McKay},
title = {The Generation of Fullerenes},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2910--2918},
year = {2012},
url = {https://doi.org/10.1021/ci3003107},
doi = {10.1021/CI3003107},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrinkmannGM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Broccatelli12,
author = {Fabio Broccatelli},
title = {{QSAR} Models for P-Glycoprotein Transport Based on a Highly Consistent
Data Set},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2462--2470},
year = {2012},
url = {https://doi.org/10.1021/ci3002809},
doi = {10.1021/CI3002809},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Broccatelli12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CabreraKSPGFPGM12,
author = {{\'{A}}lvaro Cort{\'{e}}s Cabrera and
Javier Klett and
Helena G. Dos Santos and
Almudena Perona and
Rub{\'{e}}n Gil{-}Redondo and
Sandrea M. Francis and
Eva{-}Maria Priego and
Federico Gago and
Antonio Morreale},
title = {{CRDOCK:} An Ultrafast Multipurpose Protein-Ligand Docking Tool},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2300--2309},
year = {2012},
url = {https://doi.org/10.1021/ci300194a},
doi = {10.1021/CI300194A},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CabreraKSPGFPGM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Campagna-SlaterPTCM12,
author = {Val{\'{e}}rie Campagna{-}Slater and
Joshua Pottel and
Eric Therrien and
Louis{-}David Cantin and
Nicolas Moitessier},
title = {Development of a Computational Tool to Rival Experts in the Prediction
of Sites of Metabolism of Xenobiotics by P450s},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2471--2483},
year = {2012},
url = {https://doi.org/10.1021/ci3003073},
doi = {10.1021/CI3003073},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Campagna-SlaterPTCM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Cannon12,
author = {Edward O. Cannon},
title = {New Benchmark for Chemical Nomenclature Software},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1124--1131},
year = {2012},
url = {https://doi.org/10.1021/ci3000419},
doi = {10.1021/CI3000419},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Cannon12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaoLYLWH12,
author = {Ran Cao and
Minyu Liu and
Min Yin and
Quanhai Liu and
Yanli Wang and
Niu Huang},
title = {Discovery of Novel Tubulin Inhibitors via Structure-Based Hierarchical
Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2730--2740},
year = {2012},
url = {https://doi.org/10.1021/ci300302c},
doi = {10.1021/CI300302C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CaoLYLWH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaoWZLYH12,
author = {Dongyue Cao and
Junmei Wang and
Rui Zhou and
Youyong Li and
Huidong Yu and
Tingjun Hou},
title = {{ADMET} Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge
Base {(PKKB):} {A} Comprehensive Database of Pharmacokinetic and Toxic
Properties for Drugs},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1132--1137},
year = {2012},
url = {https://doi.org/10.1021/ci300112j},
doi = {10.1021/CI300112J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CaoWZLYH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CarlHVKBJ12,
author = {Nejc Carl and
Milan Hodoscek and
Blaz Vehar and
Janez Konc and
Bernard R. Brooks and
Dusanka Janezic},
title = {Correlating Protein Hot Spot Surface Analysis Using ProBiS with Simulated
Free Energies of Protein-Protein Interfacial Residues},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2541--2549},
year = {2012},
url = {https://doi.org/10.1021/ci3003254},
doi = {10.1021/CI3003254},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CarlHVKBJ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChakravartiSK12,
author = {Suman K. Chakravarti and
Roustem D. Saiakhov and
Gilles Klopman},
title = {Optimizing Predictive Performance of {CASE} Ultra Expert System Models
Using the Applicability Domains of Individual Toxicity Alerts},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2609--2618},
year = {2012},
url = {https://doi.org/10.1021/ci300111r},
doi = {10.1021/CI300111R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChakravartiSK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChanNSTLCAW12,
author = {Fung{-}Yi Chan and
Marco A. C. Neves and
Ning Sun and
Man{-}Wah Tsang and
Yun{-}Chung Leung and
Tak{-}Hang Chan and
Ruben Abagyan and
Kwok{-}Yin Wong},
title = {Validation of the AmpC {\(\beta\)}-Lactamase Binding Site and Identification
of Inhibitors with Novel Scaffolds},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1367--1375},
year = {2012},
url = {https://doi.org/10.1021/ci300068m},
doi = {10.1021/CI300068M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChanNSTLCAW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChaudhuriLTTPJ12,
author = {Rima Chaudhuri and
Hyun Lee and
Lena Truong and
Jaime Torres and
Kavankumar Patel and
Michael E. Johnson},
title = {Identification of Non-Macrocyclic Small Molecule Inhibitors against
the {NS3/4A} Serine Protease of Hepatitis {C} Virus through in Silico
Screening},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2245--2256},
year = {2012},
url = {https://doi.org/10.1021/ci300177p},
doi = {10.1021/CI300177P},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChaudhuriLTTPJ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CheKZZ12,
author = {Jianwei Che and
Frederick J. King and
Bin Zhou and
Yingyao Zhou},
title = {Chemical and Biological Properties of Frequent Screening Hits},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {913--926},
year = {2012},
url = {https://doi.org/10.1021/ci300005y},
doi = {10.1021/CI300005Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CheKZZ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenCZ12,
author = {Lu Chen and
George A. Calin and
Shuxing Zhang},
title = {Novel Insights of Structure-Based Modeling for RNA-Targeted Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2741--2753},
year = {2012},
url = {https://doi.org/10.1021/ci300320t},
doi = {10.1021/CI300320T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenCZ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenSHV12,
author = {Bin Chen and
Robert P. Sheridan and
Viktor Hornak and
Johannes H. Voigt},
title = {Comparison of Random Forest and Pipeline Pilot Na{\"{\i}}ve Bayes
in Prospective {QSAR} Predictions},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {792--803},
year = {2012},
url = {https://doi.org/10.1021/ci200615h},
doi = {10.1021/CI200615H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenSHV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChengIZYLSDCXLLT12,
author = {Feixiong Cheng and
Yutaka Ikenaga and
Yadi Zhou and
Yue Yu and
Weihua Li and
Jie Shen and
Zheng Du and
Lei Chen and
Congying Xu and
Guixia Liu and
Philip W. Lee and
Yun Tang},
title = {In Silico Assessment of Chemical Biodegradability},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {655--669},
year = {2012},
url = {https://doi.org/10.1021/ci200622d},
doi = {10.1021/CI200622D},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChengIZYLSDCXLLT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChengLZSWLLT12,
author = {Feixiong Cheng and
Weihua Li and
Yadi Zhou and
Jie Shen and
Zengrui Wu and
Guixia Liu and
Philip W. Lee and
Yun Tang},
title = {admetSAR: {A} Comprehensive Source and Free Tool for Assessment of
Chemical {ADMET} Properties},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {3099--3105},
year = {2012},
url = {https://doi.org/10.1021/ci300367a},
doi = {10.1021/CI300367A},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChengLZSWLLT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChioccioliMBPG12,
author = {Matteo Chioccioli and
Simone Marsili and
Claudia Bonaccini and
Piero Procacci and
Paola Gratteri},
title = {Insights into the Conformational Switching Mechanism of the Human
Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {483--491},
year = {2012},
url = {https://doi.org/10.1021/ci200513a},
doi = {10.1021/CI200513A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChioccioliMBPG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChiricoG12,
author = {Nicola Chirico and
Paola Gramatica},
title = {Real External Predictivity of {QSAR} Models. Part 2. New Intercomparable
Thresholds for Different Validation Criteria and the Need for Scatter
Plot Inspection},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2044--2058},
year = {2012},
url = {https://doi.org/10.1021/ci300084j},
doi = {10.1021/CI300084J},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChiricoG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChiuA12,
author = {Ting{-}Lan Chiu and
Elizabeth A. Amin},
title = {Development of a Comprehensive, Validated Pharmacophore Hypothesis
for Anthrax Toxin Lethal Factor {(LF)} Inhibitors Using Genetic Algorithms,
Pareto Scoring, and Structural Biology},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1886--1897},
year = {2012},
url = {https://doi.org/10.1021/ci300121p},
doi = {10.1021/CI300121P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChiuA12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChristZK12,
author = {Clara D. Christ and
Matthias Zentgraf and
Jan M. Kriegl},
title = {Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis,
and Reaction Based Enumeration},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1745--1756},
year = {2012},
url = {https://doi.org/10.1021/ci300116p},
doi = {10.1021/CI300116P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChristZK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChristensenK12,
author = {Niels Johan Christensen and
Kasper P. Kepp},
title = {Accurate Stabilities of Laccase Mutants Predicted with a Modified
FoldX Protocol},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {3028--3042},
year = {2012},
url = {https://doi.org/10.1021/ci300398z},
doi = {10.1021/CI300398Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChristensenK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ColliandreGBM12,
author = {Lionel Colliandre and
Vincent Le Guilloux and
St{\'{e}}phane Bourg and
Luc Morin{-}Allory},
title = {Visual Characterization and Diversity Quantification of Chemical Libraries:
2. Analysis and Selection of Size-Independent, Subspace-Specific Diversity
Indices},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {327--342},
year = {2012},
url = {https://doi.org/10.1021/ci200535y},
doi = {10.1021/CI200535Y},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ColliandreGBM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CosconatiMLPSMANGO12,
author = {Sandro Cosconati and
Luciana Marinelli and
Francesco Saverio Di Leva and
Valeria La Pietra and
Angela De Simone and
Francesca Mancini and
Vincenza Andrisano and
Ettore Novellino and
David S. Goodsell and
Arthur J. Olson},
title = {Protein Flexibility in Virtual Screening: The {BACE-1} Case Study},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2697--2704},
year = {2012},
url = {https://doi.org/10.1021/ci300390h},
doi = {10.1021/CI300390H},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CosconatiMLPSMANGO12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CosgroveGLPW12,
author = {David A. Cosgrove and
Keith M. Green and
Andrew Leach and
Andrew R. Poirrette and
Jon Winter},
title = {A System for Encoding and Searching Markush Structures},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {1936--1947},
year = {2012},
url = {https://doi.org/10.1021/ci3000387},
doi = {10.1021/CI3000387},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CosgroveGLPW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CottrellOTCL12,
author = {Simon J. Cottrell and
Tjelvar S. G. Olsson and
Robin Taylor and
Jason C. Cole and
John W. Liebeschuetz},
title = {Validating and Understanding Ring Conformations Using Small Molecule
Crystallographic Data},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {956--962},
year = {2012},
url = {https://doi.org/10.1021/ci200439d},
doi = {10.1021/CI200439D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CottrellOTCL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CrossBGC12,
author = {Simon Cross and
Massimo Baroni and
Laura Goracci and
Gabriele Cruciani},
title = {GRID-Based Three-Dimensional Pharmacophores {I:} FLAPpharm, a Novel
Approach for Pharmacophore Elucidation},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2587--2598},
year = {2012},
url = {https://doi.org/10.1021/ci300153d},
doi = {10.1021/CI300153D},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CrossBGC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CrossOBCDMAC12,
author = {Simon Cross and
Francesco Ortuso and
Massimo Baroni and
Giosu{\`{e}} Costa and
Simona Distinto and
Federica Moraca and
Stefano Alcaro and
Gabriele Cruciani},
title = {GRID-Based Three-Dimensional Pharmacophores {II:} PharmBench, a Benchmark
Data Set for Evaluating Pharmacophore Elucidation Methods},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2599--2608},
year = {2012},
url = {https://doi.org/10.1021/ci300154n},
doi = {10.1021/CI300154N},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CrossOBCDMAC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DaltonKSBV12,
author = {James A. R. Dalton and
Ori Kalid and
Maya Schushan and
Nir Ben{-}Tal and
Jordi Vill{\`{a}}{-}Freixa},
title = {New Model of Cystic Fibrosis Transmembrane Conductance Regulator Proposes
Active Channel-like Conformation},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1842--1853},
year = {2012},
url = {https://doi.org/10.1021/ci2005884},
doi = {10.1021/CI2005884},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DaltonKSBV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Delgado-SolerPTR12,
author = {Laura Delgado{-}Soler and
Marta Pinto and
Kaori Tanaka{-}Gil and
Jaime Rubio{-}Martinez},
title = {Molecular Determinants of Bim(BH3) Peptide Binding to Pro-Survival
Proteins},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2107--2118},
year = {2012},
url = {https://doi.org/10.1021/ci3001666},
doi = {10.1021/CI3001666},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Delgado-SolerPTR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DemirA12,
author = {{\"{O}}zlem Demir and
Rommie E. Amaro},
title = {Elements of Nucleotide Specificity in the \emph{Trypanosoma brucei}
Mitochondrial {RNA} Editing Enzyme {RET2}},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1308--1318},
year = {2012},
url = {https://doi.org/10.1021/ci3001327},
doi = {10.1021/CI3001327},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DemirA12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DesaphyAKR12,
author = {J{\'{e}}r{\'{e}}my Desaphy and
Karima Azdimousa and
Esther Kellenberger and
Didier Rognan},
title = {Comparison and Druggability Prediction of Protein-Ligand Binding Sites
from Pharmacophore-Annotated Cavity Shapes},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2287--2299},
year = {2012},
url = {https://doi.org/10.1021/ci300184x},
doi = {10.1021/CI300184X},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DesaphyAKR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DiazR12,
author = {Humberto Gonz{\'{a}}lez D{\'{\i}}az and
Pablo Riera{-}Fern{\'{a}}ndez},
title = {New Markov-Autocorrelation Indices for Re-evaluation of Links in Chemical
and Biological Complex Networks used in Metabolomics, Parasitology,
Neurosciences, and Epidemiology},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3331--3340},
year = {2012},
url = {https://doi.org/10.1021/ci300321f},
doi = {10.1021/CI300321F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DiazR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DietzenZHL12,
author = {Matthias Dietzen and
Elena Zotenko and
Andreas Hildebrandt and
Thomas Lengauer},
title = {On the Applicability of Elastic Network Normal Modes in Small-Molecule
Docking},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {844--856},
year = {2012},
url = {https://doi.org/10.1021/ci2004847},
doi = {10.1021/CI2004847},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DietzenZHL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DikyCMKKMAKF12,
author = {Vladimir V. Diky and
Robert D. Chirico and
Chris Muzny and
Andrei F. Kazakov and
Kenneth Kroenlein and
Joseph W. Magee and
Ilmutdin Abdulagatov and
Jeong Won Kang and
Michael Frenkel},
title = {ThermoData Engine {(TDE)} Software Implementation of the Dynamic Data
Evaluation Concept. 7. Ternary Mixtures},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {260--276},
year = {2012},
url = {https://doi.org/10.1021/ci200456w},
doi = {10.1021/CI200456W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DikyCMKKMAKF12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DixitV12,
author = {Anshuman Dixit and
Gennady Verkhivker},
title = {Integrating Ligand-Based and Protein-Centric Virtual Screening of
Kinase Inhibitors Using Ensembles of Multiple Protein Kinase Genes
and Conformations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2501--2515},
year = {2012},
url = {https://doi.org/10.1021/ci3002638},
doi = {10.1021/CI3002638},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DixitV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DreisigackerLBHWFGMC12,
author = {Sandra Dreisigacker and
Dorota Latek and
Svenja Bockelmann and
Markus Huss and
Helmut Wieczorek and
Slawomir Filipek and
Holger Gohlke and
Dirk Menche and
Teresa Carlomagno},
title = {Understanding the Inhibitory Effect of Highly Potent and Selective
Archazolides Binding to the Vacuolar ATPase},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2265--2272},
year = {2012},
url = {https://doi.org/10.1021/ci300242d},
doi = {10.1021/CI300242D},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DreisigackerLBHWFGMC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuGWDWH12,
author = {Qishi Du and
Jing Gao and
Yu{-}Tuo Wei and
Li{-}Qin Du and
Shu{-}Qing Wang and
Ri{-}Bo Huang},
title = {Structure-Based and Multiple Potential Three-Dimensional Quantitative
Structure-Activity Relationship {(SB-MP-3D-QSAR)} for Inhibitor Design},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {996--1004},
year = {2012},
url = {https://doi.org/10.1021/ci300066y},
doi = {10.1021/CI300066Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DuGWDWH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DurdagiDDN12,
author = {Serdar Durdagi and
Sumukh Deshpande and
Henry J. Duff and
Sergei Yu Noskov},
title = {Modeling of Open, Closed, and Open-Inactivated States of the hERG1
Channel: Structural Mechanisms of the State-Dependent Drug Binding},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2760--2774},
year = {2012},
url = {https://doi.org/10.1021/ci300353u},
doi = {10.1021/CI300353U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DurdagiDDN12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EbejerMD12,
author = {Jean{-}Paul Ebejer and
Garrett M. Morris and
Charlotte M. Deane},
title = {Freely Available Conformer Generation Methods: How Good Are They?},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1146--1158},
year = {2012},
url = {https://doi.org/10.1021/ci2004658},
doi = {10.1021/CI2004658},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EbejerMD12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EdbergSBJGH12,
author = {Anna Edberg and
Daniel Soeria{-}Atmadja and
Jonas Laurila Bergman and
Fredrik Johansson and
Mats G. Gustafsson and
Ulf Hammerling},
title = {Assessing Relative Bioactivity of Chemical Substances Using Quantitative
Molecular Network Topology Analysis},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1238--1249},
year = {2012},
url = {https://doi.org/10.1021/ci200429f},
doi = {10.1021/CI200429F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EdbergSBJGH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EgorovaT12,
author = {Ksenia S. Egorova and
Philip V. Toukach},
title = {Critical Analysis of {CCSD} Data Quality},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2812--2814},
year = {2012},
url = {https://doi.org/10.1021/ci3002815},
doi = {10.1021/CI3002815},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EgorovaT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EhrlichVR12,
author = {Hans{-}Christian Ehrlich and
Andrea Volkamer and
Matthias Rarey},
title = {Searching for Substructures in Fragment Spaces},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3181--3189},
year = {2012},
url = {https://doi.org/10.1021/ci300283a},
doi = {10.1021/CI300283A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EhrlichVR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ElSawyTVC12,
author = {Karim M. ElSawy and
Reidun Twarock and
Chandra S. Verma and
Leo S. D. Caves},
title = {Peptide Inhibitors of Viral Assembly: {A} Novel Route to Broad-Spectrum
Antivirals},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {770--776},
year = {2012},
url = {https://doi.org/10.1021/ci200467s},
doi = {10.1021/CI200467S},
timestamp = {Mon, 04 Jan 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ElSawyTVC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EnginKNG12,
author = {Billur Engin and
Ozlem Keskin and
Ruth Nussinov and
Attila G{\"{u}}rsoy},
title = {A Strategy Based on Protein-Protein Interface Motifs May Help in Identifying
Drug Off-Targets},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2273--2286},
year = {2012},
url = {https://doi.org/10.1021/ci300072q},
doi = {10.1021/CI300072Q},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EnginKNG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeherW12,
author = {Miklos Feher and
Christopher I. Williams},
title = {Numerical Errors and Chaotic Behavior in Docking Simulations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {724--738},
year = {2012},
url = {https://doi.org/10.1021/ci200598m},
doi = {10.1021/CI200598M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FeherW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeherW12a,
author = {Miklos Feher and
Christopher I. Williams},
title = {Numerical Errors in Minimization Based Binding Energy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3200--3212},
year = {2012},
url = {https://doi.org/10.1021/ci300298d},
doi = {10.1021/CI300298D},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FeherW12a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeldtMD12,
author = {Jonas Feldt and
Ricardo A. Mata and
Johannes M. Dieterich},
title = {Atomdroid: {A} Computational Chemistry Tool for Mobile Platforms},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {1072--1078},
year = {2012},
url = {https://doi.org/10.1021/ci2004219},
doi = {10.1021/CI2004219},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FeldtMD12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FengHL12,
author = {Zhiwei Feng and
Tingjun Hou and
Youyong Li},
title = {Studies on the Interactions between {\(\beta\)}\({}_{\mbox{2}}\) Adrenergic
Receptor and Gs Protein by Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {1005--1014},
year = {2012},
url = {https://doi.org/10.1021/ci200594d},
doi = {10.1021/CI200594D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FengHL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FengHL12a,
author = {Zhiwei Feng and
Tingjun Hou and
Youyong Li},
title = {Concerted Movement in pH-Dependent Gating of FocA from Molecular Dynamics
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2119--2131},
year = {2012},
url = {https://doi.org/10.1021/ci300250q},
doi = {10.1021/CI300250Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FengHL12a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FerenczyK12,
author = {Gy{\"{o}}rgy G. Ferenczy and
Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {Thermodynamics of Fragment Binding},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {1039--1045},
year = {2012},
url = {https://doi.org/10.1021/ci200608b},
doi = {10.1021/CI200608B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FerenczyK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FigueroaPOWPKRMH12,
author = {Hector Figueroa and
Durgaprasad Peddi and
Joshua M. Osborne and
Brenan M. Wilson and
Ranadheer Reddy Pesaru and
Balakrishna Kurva and
Swathi Ramaraju and
Maria C. Milletti and
Deborah L. Heyl},
title = {Modeling the Interface between Islet Amyloid Polypeptide and Insulin-Based
Aggregation Inhibitors: Correlation to Aggregation Kinetics and Membrane
Damage},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1298--1307},
year = {2012},
url = {https://doi.org/10.1021/ci300119c},
doi = {10.1021/CI300119C},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FigueroaPOWPKRMH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FirstGF12,
author = {Eric L. First and
Chrysanthos E. Gounaris and
Christodoulos A. Floudas},
title = {Stereochemically Consistent Reaction Mapping and Identification of
Multiple Reaction Mechanisms through Integer Linear Optimization},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {84--92},
year = {2012},
url = {https://doi.org/10.1021/ci200351b},
doi = {10.1021/CI200351B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FirstGF12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FirthBB12,
author = {Nicholas C. Firth and
Nathan Brown and
Julian Blagg},
title = {Plane of Best Fit: {A} Novel Method to Characterize the Three-Dimensionality
of Molecules},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2516--2525},
year = {2012},
url = {https://doi.org/10.1021/ci300293f},
doi = {10.1021/CI300293F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FirthBB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Galvez-LlompartGGK12,
author = {Mar{\'{\i}}a G{\'{a}}lvez{-}Llompart and
Jorge G{\'{a}}lvez and
Ram{\'{o}}n Garc{\'{\i}}a{-}Domenech and
Lemont B. Kier},
title = {Modeling Drug-Induced Anorexia by Molecular Topology},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1337--1344},
year = {2012},
url = {https://doi.org/10.1021/ci2006092},
doi = {10.1021/CI2006092},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Galvez-LlompartGGK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Garcia-SosaOHM12,
author = {Alfonso T. Garc{\'{\i}}a{-}Sosa and
Mare Oja and
Csaba Het{\'{e}}nyi and
Uko Maran},
title = {DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including
Disease-Specificity by Assigning Probabilities Based on Molecular
Properties},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2165--2180},
year = {2012},
url = {https://doi.org/10.1021/ci200587h},
doi = {10.1021/CI200587H},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Garcia-SosaOHM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaticaC12,
author = {Edgar A. Gatica and
Claudio N. Cavasotto},
title = {Ligand and Decoy Sets for Docking to {G} Protein-Coupled Receptors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {1--6},
year = {2012},
url = {https://doi.org/10.1021/ci200412p},
doi = {10.1021/CI200412P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GaticaC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Genheden12,
author = {Samuel Genheden},
title = {Are Homology Models Sufficiently Good for Free-Energy Simulations?},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {3013--3021},
year = {2012},
url = {https://doi.org/10.1021/ci300349s},
doi = {10.1021/CI300349S},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Genheden12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GenhedenKMHR12,
author = {Samuel Genheden and
Oliver Kuhn and
Paulius Mikulskis and
Daniel Hoffmann and
Ulf Ryde},
title = {The Normal-Mode Entropy in the {MM/GBSA} Method: Effect of System
Truncation, Buffer Region, and Dielectric Constant},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2079--2088},
year = {2012},
url = {https://doi.org/10.1021/ci3001919},
doi = {10.1021/CI3001919},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GenhedenKMHR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GiantiZ12,
author = {Eleonora Gianti and
Randy J. Zauhar},
title = {Modeling Androgen Receptor Flexibility: {A} Binding Mode Hypothesis
of {CYP17} Inhibitors/Antiandrogens for Prostate Cancer Therapy},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2670--2683},
year = {2012},
url = {https://doi.org/10.1021/ci3002342},
doi = {10.1021/CI3002342},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GiantiZ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GobbiL12,
author = {Alberto Gobbi and
Man{-}Ling Lee},
title = {Handling of Tautomerism and Stereochemistry in Compound Registration},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {285--292},
year = {2012},
url = {https://doi.org/10.1021/ci200330x},
doi = {10.1021/CI200330X},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GobbiL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GrafensteinMWBLS12,
author = {Susanne von Grafenstein and
Judit Mihaly{-}Bison and
Gerhard Wolber and
Valery N. Bochkov and
Klaus R. Liedl and
Daniela Schuster},
title = {Identification of Novel Liver {X} Receptor Activators by Structure-Based
Modeling},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1391--1400},
year = {2012},
url = {https://doi.org/10.1021/ci300096c},
doi = {10.1021/CI300096C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GrafensteinMWBLS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Guha12,
author = {Rajarshi Guha},
title = {Exploring Uncharted Territories: Predicting Activity Clis in Structure-Activity
Landscapes},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2181--2191},
year = {2012},
url = {https://doi.org/10.1021/ci300047k},
doi = {10.1021/CI300047K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Guha12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuimaraesMSGL12,
author = {Cristiano R. W. Guimar{\~{a}}es and
Alan M. Mathiowetz and
Marina Shalaeva and
Gilles Goetz and
Spiros Liras},
title = {Use of 3D Properties to Characterize Beyond Rule-of-5 Property Space
for Passive Permeation},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {882--890},
year = {2012},
url = {https://doi.org/10.1021/ci300010y},
doi = {10.1021/CI300010Y},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuimaraesMSGL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GumedeSSBEMS12,
author = {Njabulo J. Gumede and
Parvesh Singh and
Myalowenkosy I. Sabela and
Krishna Bisetty and
Laura Escuder{-}Gilabert and
Mar{\'{\i}}a{-}Jos{\'{e}} Medina{-}Hern{\'{a}}ndez and
Salvador Sagrado},
title = {Experimental-Like Affinity Constants and Enantioselectivity Estimates
from Flexible Docking},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2754--2759},
year = {2012},
url = {https://doi.org/10.1021/ci300335m},
doi = {10.1021/CI300335M},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GumedeSSBEMS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gupta-OstermannB12,
author = {Disha Gupta{-}Ostermann and
J{\"{u}}rgen Bajorath},
title = {Identification of Multitarget Activity Ridges in High-Dimensional
Bioactivity Spaces},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2579--2586},
year = {2012},
url = {https://doi.org/10.1021/ci3003683},
doi = {10.1021/CI3003683},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Gupta-OstermannB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gupta-OstermannWWB12,
author = {Disha Gupta{-}Ostermann and
Mathias Wawer and
Anne Mai Wassermann and
J{\"{u}}rgen Bajorath},
title = {Graph Mining for {SAR} Transfer Series},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {935--942},
year = {2012},
url = {https://doi.org/10.1021/ci300071y},
doi = {10.1021/CI300071Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Gupta-OstermannWWB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuptaVS12,
author = {Amit K. Gupta and
Kanika Varshney and
Anil K. Saxena},
title = {Toward the Identification of a Reliable 3D {QSAR} Pharmacophore Model
for the {CCK2} Receptor Antagonism},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1376--1390},
year = {2012},
url = {https://doi.org/10.1021/ci300094e},
doi = {10.1021/CI300094E},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuptaVS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GussregenMHMSC12,
author = {Stefan G{\"{u}}ssregen and
Hans Matter and
Gerhard Hessler and
Marco M{\"{u}}ller and
K. Friedemann Schmidt and
Timothy Clark},
title = {3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved
Description of Halogen Interactions},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2441--2453},
year = {2012},
url = {https://doi.org/10.1021/ci300253z},
doi = {10.1021/CI300253Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GussregenMHMSC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HallHKHSODWCG12,
author = {L. Mark Hall and
Lowell H. Hall and
Tzipporah M. Kertesz and
Dennis W. Hill and
Thomas R. Sharp and
Edward Z. Oblak and
Ying W. Dong and
David S. Wishart and
Ming{-}Hui Chen and
David F. Grant},
title = {Development of Ecom\({}_{\mbox{50}}\) and Retention Index Models for
Nontargeted Metabolomics: Identification of 1, 3-Dicyclohexylurea
in Human Serum by HPLC/Mass Spectrometry},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1222--1237},
year = {2012},
url = {https://doi.org/10.1021/ci300092s},
doi = {10.1021/CI300092S},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HallHKHSODWCG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HallNZKV12,
author = {David R. Hall and
Chi{-}Ho Ngan and
Brandon S. Zerbe and
Dima Kozakov and
Sandor Vajda},
title = {Hot Spot Analysis for Driving the Development of Hits into Leads in
Fragment-Based Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {199--209},
year = {2012},
url = {https://doi.org/10.1021/ci200468p},
doi = {10.1021/CI200468P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HallNZKV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HamzaWZ12,
author = {Adel Hamza and
Ning{-}Ning Wei and
Chang{-}Guo Zhan},
title = {Ligand-Based Virtual Screening Approach Using a New Scoring Function},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {963--974},
year = {2012},
url = {https://doi.org/10.1021/ci200617d},
doi = {10.1021/CI200617D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HamzaWZ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaranczykUNP12,
author = {Maciej Haranczyk and
Piotr Urbaszek and
Esmond G. Ng and
Tomasz Puzyn},
title = {Combinatorial {\texttimes} Computational {\texttimes} Cheminformatics
(C\({}^{\mbox{3}}\)) Approach to Characterization of Congeneric Libraries
of Organic Pollutants},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2902--2909},
year = {2012},
url = {https://doi.org/10.1021/ci300289b},
doi = {10.1021/CI300289B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaranczykUNP12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HartenfellerEMNASJR12,
author = {Markus Hartenfeller and
Martin Eberle and
Peter Meier and
Cristina Nieto{-}Oberhuber and
Karl{-}Heinz Altmann and
Gisbert Schneider and
Edgar Jacoby and
Steffen Renner},
title = {Probing the Bioactivity-Relevant Chemical Space of Robust Reactions
and Common Molecular Building Blocks},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1167--1178},
year = {2012},
url = {https://doi.org/10.1021/ci200618n},
doi = {10.1021/CI200618N},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HartenfellerEMNASJR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HawkinsN12,
author = {Paul C. D. Hawkins and
Anthony Nicholls},
title = {Conformer Generation with {OMEGA:} Learning from the Data Set and
the Analysis of Failures},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2919--2936},
year = {2012},
url = {https://doi.org/10.1021/ci300314k},
doi = {10.1021/CI300314K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HawkinsN12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HechingerLM12,
author = {Manuel Hechinger and
Kai Leonhard and
Wolfgang Marquardt},
title = {What is Wrong with Quantitative Structure-Property Relations Models
Based on Three-Dimensional Descriptors?},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {1984--1993},
year = {2012},
url = {https://doi.org/10.1021/ci300246m},
doi = {10.1021/CI300246M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HechingerLM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeikampHYB12,
author = {Kathrin Heikamp and
Xiaoying Hu and
Aixia Yan and
J{\"{u}}rgen Bajorath},
title = {Prediction of Activity Cliffs Using Support Vector Machines},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2354--2365},
year = {2012},
url = {https://doi.org/10.1021/ci300306a},
doi = {10.1021/CI300306A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HeikampHYB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HorstMMVKAEBBI12,
author = {Eelke van der Horst and
Patricia Marqu{\'{e}}s{-}Gallego and
Thea Mulder{-}Krieger and
Jacobus van Veldhoven and
Johannes W. Kruisselbrink and
Alexander Aleman and
Michael T. M. Emmerich and
Johannes Brussee and
Andreas Bender and
Adriaan P. IJzerman},
title = {Multi-Objective Evolutionary Design of Adenosine Receptor Ligands},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1713--1721},
year = {2012},
url = {https://doi.org/10.1021/ci2005115},
doi = {10.1021/CI2005115},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HorstMMVKAEBBI12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HsiaoPSN12,
author = {Ya{-}Wen Hsiao and
Carl Petersson and
Mats Svensson and
Ulf Norinder},
title = {A Pragmatic Approach Using First-Principle Methods to Address Site
of Metabolism with Implications for Reactive Metabolite Formation},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {686--695},
year = {2012},
url = {https://doi.org/10.1021/ci200523f},
doi = {10.1021/CI200523F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HsiaoPSN12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HsiehYWLDT12,
author = {Jui{-}Hua Hsieh and
Shuangye Yin and
Xiang S. Wang and
Shubin Liu and
Nikolay V. Dokholyan and
Alexander Tropsha},
title = {Cheminformatics Meets Molecular Mechanics: {A} Combined Application
of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit
Scoring Functions Improves the Accuracy of Structure-Based Virtual
Screening},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {16--28},
year = {2012},
url = {https://doi.org/10.1021/ci2002507},
doi = {10.1021/CI2002507},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HsiehYWLDT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuB12,
author = {Ye Hu and
J{\"{u}}rgen Bajorath},
title = {Exploration of 3D Activity Cliffs on the Basis of Compound Binding
Modes and Comparison of 2D and 3D Cliffs},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {670--677},
year = {2012},
url = {https://doi.org/10.1021/ci300033e},
doi = {10.1021/CI300033E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuB12a,
author = {Ye Hu and
J{\"{u}}rgen Bajorath},
title = {Extending the Activity Cliff Concept: Structural Categorization of
Activity Cliffs and Systematic Identification of Different Types of
Cliffs in the ChEMBL Database},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1806--1811},
year = {2012},
url = {https://doi.org/10.1021/ci300274c},
doi = {10.1021/CI300274C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuB12a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuB12b,
author = {Ye Hu and
J{\"{u}}rgen Bajorath},
title = {Growth of Ligand-Target Interaction Data in ChEMBL Is Associated with
Increasing and Activity Measurement-Dependent Compound Promiscuity},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2550--2558},
year = {2012},
url = {https://doi.org/10.1021/ci3003304},
doi = {10.1021/CI3003304},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuB12b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuFGB12,
author = {Ye Hu and
Norbert Furtmann and
Michael G{\"{u}}tschow and
J{\"{u}}rgen Bajorath},
title = {Systematic Identification and Classification of Three-Dimensional
Activity Cliffs},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1490--1498},
year = {2012},
url = {https://doi.org/10.1021/ci300158v},
doi = {10.1021/CI300158V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuFGB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuHVSB12,
author = {Xiaoying Hu and
Ye Hu and
Martin Vogt and
Dagmar Stumpfe and
J{\"{u}}rgen Bajorath},
title = {MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis
of Matched Molecular Pairs},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1138--1145},
year = {2012},
url = {https://doi.org/10.1021/ci3001138},
doi = {10.1021/CI3001138},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuHVSB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuKXLLT12,
author = {Guoping Hu and
Guanglin Kuang and
Wen Xiao and
Weihua Li and
Guixia Liu and
Yun Tang},
title = {Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods
in Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1103--1113},
year = {2012},
url = {https://doi.org/10.1021/ci300030u},
doi = {10.1021/CI300030U},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuKXLLT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuL12,
author = {Bingjie Hu and
Markus A. Lill},
title = {Protein Pharmacophore Selection Using Hydration-Site Analysis},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {1046--1060},
year = {2012},
url = {https://doi.org/10.1021/ci200620h},
doi = {10.1021/CI200620H},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuS12,
author = {Haipeng Hu and
James P. Snyder},
title = {Models for Predicting {IKKA} and {IKKB} Blockade},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3190--3199},
year = {2012},
url = {https://doi.org/10.1021/ci300287t},
doi = {10.1021/CI300287T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangGGYSHCX12,
author = {Dane Huang and
Qiong Gu and
Hu Ge and
Jiming Ye and
Noeris K. Salam and
Arnold T. Hagler and
Hongzhuan Chen and
Jun Xu},
title = {On the Value of Homology Models for Virtual Screening: Discovering
hCXCR3 Antagonists by Pharmacophore-Based and Structure-Based Approaches},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1356--1366},
year = {2012},
url = {https://doi.org/10.1021/ci300067q},
doi = {10.1021/CI300067Q},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuangGGYSHCX12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HukkerikarKSYSG12,
author = {Amol Shivajirao Hukkerikar and
Sawitree Kalakul and
Bent Sarup and
Douglas M. Young and
G{\"{u}}rkan Sin and
Rafiqul Gani},
title = {Estimation of Environment-Related Properties of Chemicals for Design
of Sustainable Processes: Development of Group-Contribution\({}^{\mbox{+}}\)
(GC\({}^{\mbox{+}}\)) Property Models and Uncertainty Analysis},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2823--2839},
year = {2012},
url = {https://doi.org/10.1021/ci300350r},
doi = {10.1021/CI300350R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HukkerikarKSYSG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HusbyTHZTN12,
author = {Jarmila Husby and
Alan K. Todd and
Shozeb M. Haider and
Giovanna Zinzalla and
David E. Thurston and
Stephen Neidle},
title = {Molecular Dynamics Studies of the {STAT3} Homodimer: {DNA} Complex:
Relationships between {STAT3} Mutations and Protein-DNA Recognition},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1179--1192},
year = {2012},
url = {https://doi.org/10.1021/ci200625q},
doi = {10.1021/CI200625Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HusbyTHZTN12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IanniEPGTB12,
author = {Mauricio E. Di Ianni and
Andrea V. Enrique and
Pablo H. Palestro and
Luciana Gavernet and
Alan Talevi and
Luis Bruno Blanch},
title = {Several New Diverse Anticonvulsant Agents Discovered in a Virtual
Screening Campaign Aimed at Novel Antiepileptic Drugs to Treat Refractory
Epilepsy},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3325--3330},
year = {2012},
url = {https://doi.org/10.1021/ci300423q},
doi = {10.1021/CI300423Q},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IanniEPGTB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Ikemori-KawadaIGWK12,
author = {Megumi Ikemori{-}Kawada and
Atsushi Inoue and
Masaki Goto and
Yuan John Wang and
Yoshiyuki Kawakami},
title = {Docking Simulation Study and Kinase Selectivity of f152A1 and Its
Analogs},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2059--2068},
year = {2012},
url = {https://doi.org/10.1021/ci300135g},
doi = {10.1021/CI300135G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Ikemori-KawadaIGWK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IrwinSMBC12,
author = {John J. Irwin and
Teague Sterling and
Michael M. Mysinger and
Erin S. Bolstad and
Ryan G. Coleman},
title = {{ZINC:} {A} Free Tool to Discover Chemistry for Biology},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1757--1768},
year = {2012},
url = {https://doi.org/10.1021/ci3001277},
doi = {10.1021/CI3001277},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IrwinSMBC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IshchenkoLLWJGCS12,
author = {Alexey Ishchenko and
Zhijie Liu and
Peter Lindblom and
Guosheng Wu and
Kam{-}Chuen Jim and
Richard D. Gregg and
David A. Claremon and
Suresh B. Singh},
title = {Structure-Based Design Technology Contour and Its Application to the
Design of Renin Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2089--2097},
year = {2012},
url = {https://doi.org/10.1021/ci200605k},
doi = {10.1021/CI200605K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IshchenkoLLWJGCS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IyerDVB12,
author = {Preeti Iyer and
Dilyana Dimova and
Martin Vogt and
J{\"{u}}rgen Bajorath},
title = {Navigating High-Dimensional Activity Landscapes: Design and Application
of the Ligand-Target Differentiation Map},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {1962--1969},
year = {2012},
url = {https://doi.org/10.1021/ci3002765},
doi = {10.1021/CI3002765},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IyerDVB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JaguePLSNC12,
author = {Ariela Vergara Jaque and
Horacio Poblete and
Eric H. Lee and
Klaus Schulten and
Fernando D. Gonz{\'{a}}lez Nilo and
Christophe Chipot},
title = {Molecular Basis of Drug Resistance in {A/H1N1} Virus},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2650--2656},
year = {2012},
url = {https://doi.org/10.1021/ci300343w},
doi = {10.1021/CI300343W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JaguePLSNC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JamrozROLD12,
author = {Michal Jamr{\'{o}}z and
Joanna E. Rode and
Slawomir Ostrowski and
Piotr Lipinski and
Jan Cz. Dobrowolski},
title = {Chirality Measures of {\(\alpha\)}-Amino Acids},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1462--1479},
year = {2012},
url = {https://doi.org/10.1021/ci300057h},
doi = {10.1021/CI300057H},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JamrozROLD12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JoungNCN12,
author = {Jong Young Joung and
Ky{-}Youb Nam and
Kwang{-}Hwi Cho and
Kyoung Tai No},
title = {Ligand Aligning Method for Molecular Docking: Alignment of Property-Weighted
Vectors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {984--995},
year = {2012},
url = {https://doi.org/10.1021/ci200501p},
doi = {10.1021/CI200501P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JoungNCN12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JyrkkarinneKPHLPL12,
author = {Johanna Jyrkk{\"{a}}rinne and
Jenni K{\"{u}}blbeck and
Juha Pulkkinen and
Paavo Honkakoski and
Reino Laatikainen and
Antti Poso and
Tuomo Laitinen},
title = {Molecular Dynamics Simulations for Human {CAR} Inverse Agonists},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {457--464},
year = {2012},
url = {https://doi.org/10.1021/ci200432k},
doi = {10.1021/CI200432K},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JyrkkarinneKPHLPL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KackerMMBC12,
author = {Puneet Kacker and
Matteo Masetti and
Martina Mangold and
Giovanni Bottegoni and
Andrea Cavalli},
title = {Combining Dyad Protonation and Active Site Plasticity in {BACE-1}
Structure-Based Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1079--1085},
year = {2012},
url = {https://doi.org/10.1021/ci200366z},
doi = {10.1021/CI200366Z},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KackerMMBC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KalyaanamoorthyC12,
author = {Subha Kalyaanamoorthy and
Yi{-}Ping Phoebe Chen},
title = {Exploring Inhibitor Release Pathways in Histone Deacetylases Using
Random Acceleration Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {589--603},
year = {2012},
url = {https://doi.org/10.1021/ci200584f},
doi = {10.1021/CI200584F},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KalyaanamoorthyC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KamechVLPVBSJ12,
author = {N{\'{e}}dia Kamech and
Damir Vukicevic and
Ali Ladram and
Christophe Piesse and
Julie Vasseur and
Viktor Bojovic and
Juraj Simunic and
Davor Juretic},
title = {Improving the Selectivity of Antimicrobial Peptides from Anuran Skin},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3341--3351},
year = {2012},
url = {https://doi.org/10.1021/ci300328y},
doi = {10.1021/CI300328Y},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KamechVLPVBSJ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KangSZHLC12,
author = {Hong Kang and
Zhen Sheng and
Ruixin Zhu and
Qi Huang and
Qi Liu and
Zhiwei Cao},
title = {Virtual Drug Screen Schema Based on Multiview Similarity Integration
and Ranking Aggregation},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {834--843},
year = {2012},
url = {https://doi.org/10.1021/ci200481c},
doi = {10.1021/CI200481C},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KangSZHLC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KaurBS12,
author = {Maninder Kaur and
Malkeet Singh Bahia and
Om Silakari},
title = {Exploring the Role of Water Molecules for Docking and Receptor Guided
3D-QSAR Analysis of Naphthyridine Derivatives as Spleen Tyrosine Kinase
(Syk) Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2619--2630},
year = {2012},
url = {https://doi.org/10.1021/ci300227f},
doi = {10.1021/CI300227F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KaurBS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KayalaB12,
author = {Matthew A. Kayala and
Pierre Baldi},
title = {ReactionPredictor: Prediction of Complex Chemical Reactions at the
Mechanistic Level Using Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2526--2540},
year = {2012},
url = {https://doi.org/10.1021/ci3003039},
doi = {10.1021/CI3003039},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KayalaB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KerdawyWHC12,
author = {Ahmed M. El Kerdawy and
Christian R. Wick and
Matthias Hennemann and
Timothy Clark},
title = {Predicting the Sites and Energies of Noncovalent Intermolecular Interactions
Using Local Properties},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {1061--1071},
year = {2012},
url = {https://doi.org/10.1021/ci300095x},
doi = {10.1021/CI300095X},
timestamp = {Tue, 04 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KerdawyWHC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhareGGSJDBCDS12,
author = {Prashant Khare and
Amit K. Gupta and
Praveen K. Gajula and
Krishna Y. Sunkari and
Anil K. Jaiswal and
Sanchita Das and
Preeti Bajpai and
Tushar K. Chakraborty and
Anuradha Dube and
Anil K. Saxena},
title = {Identification of Novel \emph{S-}Adenosyl-l-Homocysteine Hydrolase
Inhibitors through Homology-Model-Based Virtual Screening, Synthesis,
and Biological Evaluation},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {777--791},
year = {2012},
url = {https://doi.org/10.1021/ci2005862},
doi = {10.1021/CI2005862},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KhareGGSJDBCDS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhuntaweeRH12,
author = {Wasinee Khuntawee and
Thanyada Rungrotmongkol and
Supot Hannongbua},
title = {Molecular Dynamic Behavior and Binding Affinity of Flavonoid Analogues
to the Cyclin Dependent Kinase 6/cyclin {D} Complex},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {76--83},
year = {2012},
url = {https://doi.org/10.1021/ci200304v},
doi = {10.1021/CI200304V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KhuntaweeRH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KimLC12,
author = {Minsup Kim and
Keun Woo Lee and
Art E. Cho},
title = {Elucidation of Allosteric Inhibition Mechanism of 2-Cys Human Peroxiredoxin
by Molecular Modeling},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3278--3283},
year = {2012},
url = {https://doi.org/10.1021/ci3004495},
doi = {10.1021/CI3004495},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KimLC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KirchmairWTTBBG12,
author = {Johannes Kirchmair and
Mark J. Williamson and
Jonathan D. Tyzack and
Lu Tan and
Peter J. Bond and
Andreas Bender and
Robert C. Glen},
title = {Computational Prediction of Metabolism: Sites, Products, SAR, {P450}
Enzyme Dynamics, and Mechanisms},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {617--648},
year = {2012},
url = {https://doi.org/10.1021/ci200542m},
doi = {10.1021/CI200542M},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KirchmairWTTBBG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KissSGSBKMLK12,
author = {Robert Kiss and
Mark Sandor and
Anik{\'{o}} Gere and
{\'{E}}va Schmidt and
Gy{\"{o}}rgy Balogh and
B{\'{e}}la Kiss and
L{\'{a}}szl{\'{o}} Moln{\'{a}}r and
Christian Lemmen and
Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {Discovery of Novel Histamine {H4} and Serotonin Transporter Ligands
Using the Topological Feature Tree Descriptor},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {233--242},
year = {2012},
url = {https://doi.org/10.1021/ci2004972},
doi = {10.1021/CI2004972},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KissSGSBKMLK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KlabundeGE12,
author = {Thomas Klabunde and
Clemens Giegerich and
Andreas Evers},
title = {{MARS:} Computing Three-Dimensional Alignments for Multiple Ligands
Using Pairwise Similarities},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2022--2030},
year = {2012},
url = {https://doi.org/10.1021/ci3000369},
doi = {10.1021/CI3000369},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KlabundeGE12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KlamtTWT12,
author = {Andreas Klamt and
Michael Thormann and
Karin Wichmann and
Paolo Tosco},
title = {COSMO\emph{sar3D}: Molecular Field Analysis Based on Local {COSMO}
{\(\sigma\)}-Profiles},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2157--2164},
year = {2012},
url = {https://doi.org/10.1021/ci300231t},
doi = {10.1021/CI300231T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KlamtTWT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KolodzikUR12,
author = {Adrian Kolodzik and
Sascha Urbaczek and
Matthias Rarey},
title = {Unique Ring Families: {A} Chemically Meaningful Description of Molecular
Ring Topologies},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2013--2021},
year = {2012},
url = {https://doi.org/10.1021/ci200629w},
doi = {10.1021/CI200629W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KolodzikUR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoncCKPJ12,
author = {Janez Konc and
Tomo Cesnik and
Joanna Trykowska Konc and
Matej Penca and
Dusanka Janezic},
title = {ProBiS-Database: Precalculated Binding Site Similarities and Local
Pairwise Alignments of {PDB} Structures},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {604--612},
year = {2012},
url = {https://doi.org/10.1021/ci2005687},
doi = {10.1021/CI2005687},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KoncCKPJ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KongLAVIAR12,
author = {Chang Sun Kong and
Wei Luo and
Sergiu Arapan and
Pierre Villars and
Shuichi Iwata and
Rajeev Ahuja and
Krishna Rajan},
title = {Information-Theoretic Approach for the Discovery of Design Rules for
Crystal Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1812--1820},
year = {2012},
url = {https://doi.org/10.1021/ci200628z},
doi = {10.1021/CI200628Z},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KongLAVIAR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KontoyianniR12,
author = {Maria Kontoyianni and
Christopher B. Rosnick},
title = {Functional Prediction of Binding Pockets},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {824--833},
year = {2012},
url = {https://doi.org/10.1021/ci2005912},
doi = {10.1021/CI2005912},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KontoyianniR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorbOBHVLC12,
author = {Oliver Korb and
Tjelvar S. G. Olsson and
Simon Bowden and
Richard J. Hall and
Marcel L. Verdonk and
John W. Liebeschuetz and
Jason C. Cole},
title = {Potential and Limitations of Ensemble Docking},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1262--1274},
year = {2012},
url = {https://doi.org/10.1021/ci2005934},
doi = {10.1021/CI2005934},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KorbOBHVLC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorffFSBC12,
author = {Modest von Korff and
Jo{\"{e}}l Freyss and
Thomas Sander and
Christoph Boss and
Claire{-}Lise Ciana},
title = {Fighting High Molecular Weight in Bioactive Molecules with Sub-Pharmacophore-Based
Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {380--390},
year = {2012},
url = {https://doi.org/10.1021/ci200402r},
doi = {10.1021/CI200402R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KorffFSBC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrugerJG12,
author = {Dennis M. Kr{\"{u}}ger and
Gisela Jessen and
Holger Gohlke},
title = {How Good Are State-of-the-Art Docking Tools in Predicting Ligand Binding
Modes in Protein-Protein Interfaces?},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2807--2811},
year = {2012},
url = {https://doi.org/10.1021/ci3003599},
doi = {10.1021/CI3003599},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrugerJG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KumbharFW12,
author = {Sadhana Kumbhar and
Frank D. Fischer and
Mark P. Waller},
title = {Assessment of Weak Intermolecular Interactions Across {QM/MM} Noncovalent
Boundaries},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {93--98},
year = {2012},
url = {https://doi.org/10.1021/ci200406s},
doi = {10.1021/CI200406S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KumbharFW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Kwan12,
author = {Eugene E. Kwan},
title = {ACD/Spectrus Processor Review},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1898--1900},
year = {2012},
url = {https://doi.org/10.1021/ci300249w},
doi = {10.1021/CI300249W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Kwan12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LardyLBKG12,
author = {Matthew A. Lardy and
Laurie LeBrun and
Drew Bullard and
Charles Kissinger and
Alberto Gobbi},
title = {Building a Three-Dimensional Model of {CYP2C9} Inhibition Using the
Autocorrelator: An Autonomous Model Generator},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1328--1336},
year = {2012},
url = {https://doi.org/10.1021/ci200558e},
doi = {10.1021/CI200558E},
timestamp = {Sun, 12 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LardyLBKG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LatendresseMTK12,
author = {Mario Latendresse and
Jeremiah P. Malerich and
Mike Travers and
Peter D. Karp},
title = {Accurate Atom-Mapping Computation for Biochemical Reactions},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2970--2982},
year = {2012},
url = {https://doi.org/10.1021/ci3002217},
doi = {10.1021/CI3002217},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LatendresseMTK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Lee12,
author = {Kuei{-}Jen Lee},
title = {Molecular Dynamics Simulations of a Hyperthermophilic and a Mesophilic
Protein L30e},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {7--15},
year = {2012},
url = {https://doi.org/10.1021/ci200184y},
doi = {10.1021/CI200184Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Lee12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeeADFGH12,
author = {Man{-}Ling Lee and
Ignacio Aliagas and
Jennafer Dotson and
Jianwen A. Feng and
Alberto Gobbi and
Timothy Heffron},
title = {{DEGAS:} Sharing and Tracking Target Compound Ideas with External
Collaborators},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {278--284},
year = {2012},
url = {https://doi.org/10.1021/ci2003297},
doi = {10.1021/CI2003297},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LeeADFGH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeeCAN12,
author = {Se{-}Han Lee and
Kwang{-}Hwi Cho and
William E. Acree Jr. and
Kyoung Tai No},
title = {Development of Surface-SFED Models for Polar Solvents},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {440--448},
year = {2012},
url = {https://doi.org/10.1021/ci2004913},
doi = {10.1021/CI2004913},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LeeCAN12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeeI12,
author = {Hui Sun Lee and
Wonpil Im},
title = {Identification of Ligand Templates using Local Structure Alignment
for Structure-Based Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2784--2795},
year = {2012},
url = {https://doi.org/10.1021/ci300178e},
doi = {10.1021/CI300178E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LeeI12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeeJLI12,
author = {Hui Sun Lee and
Sunhwan Jo and
Hyun{-}Suk Lim and
Wonpil Im},
title = {Application of Binding Free Energy Calculations to Prediction of Binding
Modes and Affinities of {MDM2} and {MDMX} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1821--1832},
year = {2012},
url = {https://doi.org/10.1021/ci3000997},
doi = {10.1021/CI3000997},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LeeJLI12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeonB12,
author = {Antonio de la Vega de Le{\'{o}}n and
J{\"{u}}rgen Bajorath},
title = {Design of a Three-Dimensional Multitarget Activity Landscape},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2876--2883},
year = {2012},
url = {https://doi.org/10.1021/ci300444p},
doi = {10.1021/CI300444P},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LeonB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeonisCMRP12,
author = {Georgios Leonis and
Zaneta Czyznikowska and
Grigorios Megariotis and
Heribert Reis and
Manthos G. Papadopoulos},
title = {Computational Studies of Darunavir into {HIV-1} Protease and {DMPC}
Bilayer: Necessary Conditions for Effective Binding and the Role of
the Flaps},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1542--1558},
year = {2012},
url = {https://doi.org/10.1021/ci300014z},
doi = {10.1021/CI300014Z},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LeonisCMRP12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LesselWFR12,
author = {Uta F. Lessel and
Bernd Wellenzohn and
J. Robert Fischer and
Matthias Rarey},
title = {Design of Combinatorial Libraries for the Exploration of Virtual Hits
from Fragment Space Searches with LoFT},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {373--379},
year = {2012},
url = {https://doi.org/10.1021/ci2003957},
doi = {10.1021/CI2003957},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LesselWFR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeungMBJ12,
author = {Siegfried S. F. Leung and
Jona Mijalkovic and
Kenneth W. Borrelli and
Matthew P. Jacobson},
title = {Testing Physical Models of Passive Membrane Permeation},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1621--1636},
year = {2012},
url = {https://doi.org/10.1021/ci200583t},
doi = {10.1021/CI200583T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LeungMBJ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiFCZZLT12,
author = {Weihua Li and
Jing Fu and
Feixiong Cheng and
Mingyue Zheng and
Jian Zhang and
Guixia Liu and
Yun Tang},
title = {Unbinding Pathways of {GW4064} from Human Farnesoid {X} Receptor As
Revealed by Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {3043--3052},
year = {2012},
url = {https://doi.org/10.1021/ci300459k},
doi = {10.1021/CI300459K},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiFCZZLT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiGLFHSSCCZZHRW12,
author = {Ding Li and
Jie Gui and
Yongjian Li and
Lingling Feng and
Xinya Han and
Yao Sun and
Tinglin Sun and
Zhigang Chen and
Yi Cao and
Yang Zhang and
Li Zhou and
Xiaopeng Hu and
Yanliang Ren and
Jian Wan},
title = {Structure-Based Design and Screen of Novel Inhibitors for Class {II}
3-Hydroxy-3-methylglutaryl Coenzyme {A} Reductase from Streptococcus
Pneumoniae},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1833--1841},
year = {2012},
url = {https://doi.org/10.1021/ci300163v},
doi = {10.1021/CI300163V},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiGLFHSSCCZZHRW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiHLH12,
author = {Yiyu Li and
M{\'{a}}mon M. Hatmal and
Ralf Langen and
Ian S. Haworth},
title = {Idealized Models of Protofilaments of Human Islet Amyloid Polypeptide},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2983--2991},
year = {2012},
url = {https://doi.org/10.1021/ci300300e},
doi = {10.1021/CI300300E},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiHLH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiLZH12,
author = {Lin Li and
Youyong Li and
Liling Zhang and
Tingjun Hou},
title = {Theoretical Studies on the Susceptibility of Oseltamivir against Variants
of 2009 {A/H1N1} Influenza Neuraminidase},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2715--2729},
year = {2012},
url = {https://doi.org/10.1021/ci300375k},
doi = {10.1021/CI300375K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiLZH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinC12,
author = {Ying{-}Ting Lin and
Guan{-}Yu Chen},
title = {A Scaffold-Independent Subcellular Event-Based Analysis: Characterization
of Significant Structural Modifications},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {506--514},
year = {2012},
url = {https://doi.org/10.1021/ci200540y},
doi = {10.1021/CI200540Y},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LinC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuCAHK12,
author = {Zhaomin Liu and
A. Michael Crider and
Daniel Ansbro and
Christina Hayes and
Maria Kontoyianni},
title = {A Structure-Based Approach to Understanding Somatostatin Receptor-4
Agonism (sst4)},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {171--186},
year = {2012},
url = {https://doi.org/10.1021/ci200375j},
doi = {10.1021/CI200375J},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuCAHK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuFCSLZLY12,
author = {Jian Liu and
Jianfen Fan and
Min Cen and
Xuezeng Song and
Dongyan Liu and
Weiqun Zhou and
Zhao Liu and
Jianfeng Yan},
title = {Dependences of Water Permeation through Cyclic Octa-peptide Nanotubes
on Channel Length and Membrane Thickness},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2132--2138},
year = {2012},
url = {https://doi.org/10.1021/ci300185c},
doi = {10.1021/CI300185C},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuFCSLZLY12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuLTW12,
author = {Ruifeng Liu and
Jin Liu and
Gregory J. Tawa and
Anders Wallqvist},
title = {2D SMARTCyp Reactivity-Based Site of Metabolism Prediction for Major
Drug-Metabolizing Cytochrome {P450} Enzymes},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1698--1712},
year = {2012},
url = {https://doi.org/10.1021/ci3001524},
doi = {10.1021/CI3001524},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuLTW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LouetCMF12,
author = {Maxime Louet and
Landry Charlier and
Jean Martinez and
Nicolas Floquet},
title = {Dissociation of Membrane-Anchored Heterotrimeric G-Protein Induced
by G\({}_{\mbox{{\(\alpha\)}}}\) Subunit Binding to {GTP}},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {3022--3027},
year = {2012},
url = {https://doi.org/10.1021/ci3003717},
doi = {10.1021/CI3003717},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LouetCMF12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LounnasV12,
author = {Val{\`{e}}re Lounnas and
Gert Vriend},
title = {AsteriX: {A} Web Server To Automatically Extract Ligand Coordinates
from Figures in {PDF} Articles},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {568--576},
year = {2012},
url = {https://doi.org/10.1021/ci2004303},
doi = {10.1021/CI2004303},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LounnasV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LousaBS12,
author = {Diana Lousa and
Ant{\'{o}}nio M. Baptista and
Cl{\'{a}}udio M. Soares},
title = {Analyzing the Molecular Basis of Enzyme Stability in Ethanol/Water
Mixtures Using Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {465--473},
year = {2012},
url = {https://doi.org/10.1021/ci200455z},
doi = {10.1021/CI200455Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LousaBS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuHLHLCSZ12,
author = {Shaoyong Lu and
Wenkang Huang and
Xiaobai Li and
Zhimin Huang and
Xinyi Liu and
Yingyi Chen and
Ting Shi and
Jian Zhang},
title = {Insights into the Role of Magnesium Triad in \emph{myo}-Inositol Monophosphatase:
Metal Mechanism, Substrate Binding, and Lithium Therapy},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2398--2409},
year = {2012},
url = {https://doi.org/10.1021/ci300172r},
doi = {10.1021/CI300172R},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LuHLHLCSZ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LucaHMSV12,
author = {Aur{\'{e}}lie de Luca and
Dragos Horvath and
Gilles Marcou and
Vitaly P. Solov'ev and
Alexandre Varnek},
title = {Mining Chemical Reactions Using Neighborhood Behavior and Condensed
Graphs of Reactions Approaches},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2325--2338},
year = {2012},
url = {https://doi.org/10.1021/ci300149n},
doi = {10.1021/CI300149N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LucaHMSV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LucaMC12,
author = {Laura De Luca and
Francesca Morreale and
Alba Chimirri},
title = {Insight into the Fundamental Interactions between {LEDGF} Binding
Site Inhibitors and Integrase Combining Docking and Molecular Dynamics
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3245--3254},
year = {2012},
url = {https://doi.org/10.1021/ci300361e},
doi = {10.1021/CI300361E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LucaMC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MadalaFB12,
author = {Praveen K. Madala and
David P. Fairlie and
Mikael Bod{\'{e}}n},
title = {Matching Cavities in {G} Protein-Coupled Receptors to Infer Ligand-Binding
Sites},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1401--1410},
year = {2012},
url = {https://doi.org/10.1021/ci2005498},
doi = {10.1021/CI2005498},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MadalaFB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MahasenanL12,
author = {Kiran Mahasenan and
Chenglong Li},
title = {Novel Inhibitor Discovery through Virtual Screening against Multiple
Protein Conformations Generated via Ligand-Directed Modeling: {A}
Maternal Embryonic Leucine Zipper Kinase Example},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1345--1355},
year = {2012},
url = {https://doi.org/10.1021/ci300040c},
doi = {10.1021/CI300040C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MahasenanL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Martin12,
author = {Shawn Martin},
title = {Lattice Enumeration for Inverse Molecular Design Using the Signature
Descriptor},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1787--1797},
year = {2012},
url = {https://doi.org/10.1021/ci3001748},
doi = {10.1021/CI3001748},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Martin12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinGSG12,
author = {Richard L. Martin and
Eleanor J. Gardiner and
Stefan Senger and
Valerie J. Gillet},
title = {Compression of Molecular Interaction Fields Using Wavelet Thumbnails:
Application to Molecular Alignment},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {757--769},
year = {2012},
url = {https://doi.org/10.1021/ci200348h},
doi = {10.1021/CI200348H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MartinGSG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinHYMGZT12,
author = {Todd Martin and
Paul Harten and
Douglas M. Young and
Eugene N. Muratov and
Alexander Golbraikh and
Hao Zhu and
Alexander Tropsha},
title = {Does Rational Selection of Training and Test Sets Improve the Outcome
of {QSAR} Modeling?},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2570--2578},
year = {2012},
url = {https://doi.org/10.1021/ci300338w},
doi = {10.1021/CI300338W},
timestamp = {Fri, 10 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MartinHYMGZT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinM12,
author = {Eric J. Martin and
Prasenjit Mukherjee},
title = {Kinase-Kernel Models: Accurate In silico Screening of 4 Million Compounds
Across the Entire Human Kinome},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {156--170},
year = {2012},
url = {https://doi.org/10.1021/ci200314j},
doi = {10.1021/CI200314J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MartinM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinSH12,
author = {Richard L. Martin and
Berend Smit and
Maciej Haranczyk},
title = {Addressing Challenges of Identifying Geometrically Diverse Sets of
Crystalline Porous Materials},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {308--318},
year = {2012},
url = {https://doi.org/10.1021/ci200386x},
doi = {10.1021/CI200386X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MartinSH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinsTPF12,
author = {Ines Filipa Martins and
Ana L. Teixeira and
Luis Pinheiro and
Andr{\'{e}} O. Falc{\~{a}}o},
title = {A Bayesian Approach to \emph{in Silico} Blood-Brain Barrier Penetration
Modeling},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1686--1697},
year = {2012},
url = {https://doi.org/10.1021/ci300124c},
doi = {10.1021/CI300124C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MartinsTPF12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Medina-Franco12,
author = {Jos{\'{e}} L. Medina{-}Franco},
title = {Scanning Structure-Activity Relationships with Structure-Activity
Similarity and Related Maps: From \emph{Consensus Activity Cliffs}
to \emph{Selectivity Switches}},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2485--2493},
year = {2012},
url = {https://doi.org/10.1021/ci300362x},
doi = {10.1021/CI300362X},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Medina-Franco12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeloF12,
author = {Eduardo B. de Melo and
M{\'{a}}rcia M. C. Ferreira},
title = {Four-Dimensional Structure-Activity Relationship Model to Predict
{HIV-1} Integrase Strand Transfer Inhibition using {LQTA-QSAR} Methodology},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1722--1732},
year = {2012},
url = {https://doi.org/10.1021/ci300039a},
doi = {10.1021/CI300039A},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MeloF12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MendesSGRC12,
author = {Paulo J. Mendes and
Tiago J. L. Silva and
M. Helena Garcia and
J. P. Prates Ramalho and
A. J. Palace Carvalho},
title = {Switchable Nonlinear Optical Properties of {\(\eta\)}\({}^{\mbox{5}}\)-Monocyclopentadienylmetal
Complexes: {A} {DFT} Approach},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {1970--1983},
year = {2012},
url = {https://doi.org/10.1021/ci300226t},
doi = {10.1021/CI300226T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MendesSGRC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeslamaniLSSBR12,
author = {Jamel Meslamani and
Jiabo Li and
Jon M. Sutter and
Adrian Stevens and
Hugues{-}Olivier Bertrand and
Didier Rognan},
title = {Protein-Ligand-Based Pharmacophores: Generation and Utility Assessment
in Computational Ligand Profiling},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {943--955},
year = {2012},
url = {https://doi.org/10.1021/ci300083r},
doi = {10.1021/CI300083R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MeslamaniLSSBR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MetzPKPBG12,
author = {Alexander Metz and
Christopher Pfleger and
Hannes Kopitz and
Stefania Pfeiffer{-}Marek and
Karl{-}Heinz Baringhaus and
Holger Gohlke},
title = {Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule
Binding to a Protein-Protein Interface},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {120--133},
year = {2012},
url = {https://doi.org/10.1021/ci200322s},
doi = {10.1021/CI200322S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MetzPKPBG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MishraAWK12,
author = {Sushil Kumar Mishra and
Jan Adam and
Michaela Wimmerov{\'{a}} and
Jaroslav Koca},
title = {In Silico Mutagenesis and Docking Study of \emph{Ralstonia solanacearum}
{RSL} Lectin: Performance of Docking Software To Predict Saccharide
Binding},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1250--1261},
year = {2012},
url = {https://doi.org/10.1021/ci200529n},
doi = {10.1021/CI200529N},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MishraAWK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MouchlisMCMDK12,
author = {Varnavas D. Mouchlis and
Vasiliki Michopoulou and
Violetta Constantinou{-}Kokotou and
Thomas M. Mavromoustakos and
Edward A. Dennis and
George Kokotos},
title = {Binding Conformation of 2-Oxoamide Inhibitors to Group {IVA} Cytosolic
Phospholipase A\({}_{\mbox{2}}\) Determined by Molecular Docking Combined
with Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {243--254},
year = {2012},
url = {https://doi.org/10.1021/ci2005093},
doi = {10.1021/CI2005093},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MouchlisMCMDK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MouchlisMMKA12,
author = {Varnavas D. Mouchlis and
Georgia Melagraki and
Thomas M. Mavromoustakos and
George Kollias and
Antreas Afantitis},
title = {Molecular Modeling on Pyrimidine-Urea Inhibitors of TNF-{\(\alpha\)}
Production: An Integrated Approach Using a Combination of Molecular
Docking, Classification Techniques, and 3D-QSAR CoMSIA},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {711--723},
year = {2012},
url = {https://doi.org/10.1021/ci200579f},
doi = {10.1021/CI200579F},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MouchlisMMKA12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MukherjeeM12,
author = {Prasenjit Mukherjee and
Eric J. Martin},
title = {Profile-QSAR and Surrogate AutoShim Protein-Family Modeling of Proteases},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2430--2440},
year = {2012},
url = {https://doi.org/10.1021/ci300059d},
doi = {10.1021/CI300059D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MukherjeeM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MullerMHAV12,
author = {Christophe Muller and
Gilles Marcou and
Dragos Horvath and
Jo{\~{a}}o Aires{-}de{-}Sousa and
Alexandre Varnek},
title = {Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions
Performed by Automated Algorithms},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3116--3122},
year = {2012},
url = {https://doi.org/10.1021/ci300418q},
doi = {10.1021/CI300418Q},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MullerMHAV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MunzB12,
author = {M{\'{a}}rton M{\"{u}}nz and
Philip C. Biggin},
title = {JGromacs: {A} Java Package for Analyzing Protein Simulations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {255--259},
year = {2012},
url = {https://doi.org/10.1021/ci200289s},
doi = {10.1021/CI200289S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MunzB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NagataKN12,
author = {Naoya Nagata and
Kentaro Kawai and
Isao Nakanishi},
title = {Subtle Structural Changes in Tetrahydroquinolines, {A} New Class of
Nonsteroidal Selective Androgen Receptor Modulators, Induce Different
Functions},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2257--2264},
year = {2012},
url = {https://doi.org/10.1021/ci300219g},
doi = {10.1021/CI300219G},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NagataKN12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NamasivayamB12,
author = {Vigneshwaran Namasivayam and
J{\"{u}}rgen Bajorath},
title = {Searching for Coordinated Activity Cliffs Using Particle Swarm Optimization},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {927--934},
year = {2012},
url = {https://doi.org/10.1021/ci3000503},
doi = {10.1021/CI3000503},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NamasivayamB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NamasivayamB12a,
author = {Vigneshwaran Namasivayam and
J{\"{u}}rgen Bajorath},
title = {Multiobjective Particle Swarm Optimization: Automated Identification
of Structure-Activity Relationship-Informative Compounds with Favorable
Physicochemical Property Distributions},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2848--2855},
year = {2012},
url = {https://doi.org/10.1021/ci300402g},
doi = {10.1021/CI300402G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NamasivayamB12a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NasrVLB12,
author = {Ramzi Nasr and
Rares Vernica and
Chen Li and
Pierre Baldi},
title = {Speeding Up Chemical Searches Using the Inverted Index: The Convergence
of Chemoinformatics and Text Search Methods},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {891--900},
year = {2012},
url = {https://doi.org/10.1021/ci200552r},
doi = {10.1021/CI200552R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NasrVLB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NastaseB12,
author = {Anthony F. Nastase and
Donald B. Boyd},
title = {Simple Structure-Based Approach for Predicting the Activity of Inhibitors
of Beta-Secretase {(BACE1)} Associated with Alzheimer's Disease},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3302--3307},
year = {2012},
url = {https://doi.org/10.1021/ci300331d},
doi = {10.1021/CI300331D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NastaseB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NiijimaSO12,
author = {Satoshi Niijima and
Akira Shiraishi and
Yasushi Okuno},
title = {Dissecting Kinase Profiling Data to Predict Activity and Understand
Cross-Reactivity of Kinase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {901--912},
year = {2012},
url = {https://doi.org/10.1021/ci200607f},
doi = {10.1021/CI200607F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NiijimaSO12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NingWK12,
author = {Xia Ning and
Michael A. Walters and
George Karypis},
title = {Improved Machine Learning Models for Predicting Selective Compounds},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {38--50},
year = {2012},
url = {https://doi.org/10.1021/ci200346b},
doi = {10.1021/CI200346B},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NingWK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NingWK12a,
author = {Xia Ning and
Michael A. Walters and
George Karypis},
title = {Improved Machine Learning Models for Predicting Selective Compounds},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1411},
year = {2012},
url = {https://doi.org/10.1021/ci300201j},
doi = {10.1021/CI300201J},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NingWK12a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NisiusG12,
author = {Britta Nisius and
Holger Gohlke},
title = {Alignment-Independent Comparison of Binding Sites Based on DrugScore
Potential Fields Encoded by 3D Zernike Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2339--2347},
year = {2012},
url = {https://doi.org/10.1021/ci300244y},
doi = {10.1021/CI300244Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NisiusG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NorinderB12,
author = {Ulf Norinder and
Henrik Bostr{\"{o}}m},
title = {Introducing Uncertainty in Predictive Modeling - Friend or Foe?},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2815--2822},
year = {2012},
url = {https://doi.org/10.1021/ci3003446},
doi = {10.1021/CI3003446},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NorinderB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NurissoBCD12,
author = {Alessandra Nurisso and
Juan Bravo and
Pierre{-}Alain Carrupt and
Antoine Daina},
title = {Molecular Docking Using the Molecular Lipophilicity Potential as Hydrophobic
Descriptor: Impact on {GOLD} Docking Performance},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1319--1327},
year = {2012},
url = {https://doi.org/10.1021/ci200515g},
doi = {10.1021/CI200515G},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NurissoBCD12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OberlinKMMTB12,
author = {Michael Oberlin and
Romano T. Kroemer and
Vincent Mikol and
Herv{\'{e}} Minoux and
Erdogan Tastan and
Nicolas Baurin},
title = {Engineering Protein Therapeutics: Predictive Performances of a Structure-Based
Virtual Affinity Maturation Protocol},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2204--2214},
year = {2012},
url = {https://doi.org/10.1021/ci3001474},
doi = {10.1021/CI3001474},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OberlinKMMTB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PaolaPSRG12,
author = {Luisa Di Paola and
Paola Paci and
Daniele Santoni and
Micol De Ruvo and
Alessandro Giuliani},
title = {Proteins as Sponges: {A} Statistical Journey along Protein Structure
Organization Principles},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {474--482},
year = {2012},
url = {https://doi.org/10.1021/ci2005127},
doi = {10.1021/CI2005127},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PaolaPSRG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PasiTAP12,
author = {Marco Pasi and
Matteo Tiberti and
Alberto Arrigoni and
Elena Papaleo},
title = {xPyder: {A} PyMOL Plugin To Analyze Coupled Residues and Their Networks
in Protein Structures},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1865--1874},
year = {2012},
url = {https://doi.org/10.1021/ci300213c},
doi = {10.1021/CI300213C},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PasiTAP12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PenchevSM12,
author = {Plamen N. Penchev and
Klaus{-}Peter Schulz and
Morton E. Munk},
title = {{INFERCNMR:} {A} \({}^{\mbox{13}}\)C {NMR} Interpretive Library Search
System},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1513--1528},
year = {2012},
url = {https://doi.org/10.1021/ci200619y},
doi = {10.1021/CI200619Y},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PenchevSM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PeragovicsSBJHHCM12,
author = {{\'{A}}gnes Peragovics and
Zolt{\'{a}}n Simon and
Ildik{\'{o}} Brandhuber and
Bal{\'{a}}zs Jelinek and
P{\'{e}}ter H{\'{a}}ri and
Csaba Het{\'{e}}nyi and
P{\'{a}}l Czobor and
Andr{\'{a}}s M{\'{a}}ln{\'{a}}si{-}Csizmadia},
title = {Contribution of 2D and 3D Structural Features of Drug Molecules in
the Prediction of Drug Profile Matching},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1733--1744},
year = {2012},
url = {https://doi.org/10.1021/ci3001056},
doi = {10.1021/CI3001056},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PeragovicsSBJHHCM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Perez-CastilloLTFCN12,
author = {Yunierkis P{\'{e}}rez{-}Castillo and
Cosmin Lazar and
Jonatan Taminau and
Matheus Froeyen and
Miguel {\'{A}}ngel Cabrera{-}P{\'{e}}rez and
Ann Now{\'{e}}},
title = {{GA(M)E-QSAR:} {A} Novel, Fully Automatic Genetic-Algorithm-(Meta)-Ensembles
Approach for Binary Classification in Ligand-Based Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2366--2386},
year = {2012},
url = {https://doi.org/10.1021/ci300146h},
doi = {10.1021/CI300146H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Perez-CastilloLTFCN12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Perez-NuenoVMR12,
author = {Violeta I. P{\'{e}}rez{-}Nueno and
Vishwesh Venkatraman and
Lazaros Mavridis and
David W. Ritchie},
title = {Detecting Drug Promiscuity Using Gaussian Ensemble Screening},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {1948--1961},
year = {2012},
url = {https://doi.org/10.1021/ci3000979},
doi = {10.1021/CI3000979},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Perez-NuenoVMR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PerolaHW12,
author = {Emanuele Perola and
Lee Herman and
Jonathan Weiss},
title = {Development of a Rule-Based Method for the Assessment of Protein Druggability},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {1027--1038},
year = {2012},
url = {https://doi.org/10.1021/ci200613b},
doi = {10.1021/CI200613B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PerolaHW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PoehlsgaardHJO12,
author = {Jacob Poehlsgaard and
Kasper Harps{\o}e and
Flemming Steen J{\o}rgensen and
Lars Olsen},
title = {A Robust Force Field Based Method for Calculating Conformational Energies
of Charged Drug-Like Molecules},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {409--419},
year = {2012},
url = {https://doi.org/10.1021/ci200345f},
doi = {10.1021/CI200345F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PoehlsgaardHJO12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PratasSDM12,
author = {Frederico Pratas and
Leonel Sousa and
Johannes M. Dieterich and
Ricardo A. Mata},
title = {Computation of Induced Dipoles in Molecular Mechanics Simulations
Using Graphics Processors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1159--1166},
year = {2012},
url = {https://doi.org/10.1021/ci200564x},
doi = {10.1021/CI200564X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PratasSDM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RabalO12,
author = {Obdulia Rabal and
Julen Oyarzabal},
title = {Using Novel Descriptor Accounting for Ligand-Receptor Interactions
To Define and Visually Explore Biologically Relevant Chemical Space},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1086--1102},
year = {2012},
url = {https://doi.org/10.1021/ci200627v},
doi = {10.1021/CI200627V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RabalO12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RabalO12a,
author = {Obdulia Rabal and
Julen Oyarzabal},
title = {Biologically Relevant Chemical Space Navigator: From Patent and Structure-Activity
Relationship Analysis to Library Acquisition and Design},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3123--3137},
year = {2012},
url = {https://doi.org/10.1021/ci3004539},
doi = {10.1021/CI3004539},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RabalO12a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RoyMKODK12,
author = {Kunal Roy and
Indrani Mitra and
Supratik Kar and
Probir Kumar Ojha and
Rudra Narayan Das and
Humayun Kabir},
title = {Comparative Studies on Some Metrics for External Validation of {QSPR}
Models},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {396--408},
year = {2012},
url = {https://doi.org/10.1021/ci200520g},
doi = {10.1021/CI200520G},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RoyMKODK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuddigkeitDBR12,
author = {Lars Ruddigkeit and
Ruud van Deursen and
Lorenz C. Blum and
Jean{-}Louis Reymond},
title = {Enumeration of 166 Billion Organic Small Molecules in the Chemical
Universe Database {GDB-17}},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2864--2875},
year = {2012},
url = {https://doi.org/10.1021/ci300415d},
doi = {10.1021/CI300415D},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RuddigkeitDBR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RudolphiG12,
author = {Felix Rudolphi and
Lukas J. Goossen},
title = {Electronic Laboratory Notebook: The Academic Point of View},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {293--301},
year = {2012},
url = {https://doi.org/10.1021/ci2003895},
doi = {10.1021/CI2003895},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RudolphiG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuedaTA12,
author = {Manuel Rueda and
Maxim Totrov and
Ruben Abagyan},
title = {ALiBERO: Evolving a Team of Complementary Pocket Conformations Rather
than a Single Leader},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2705--2714},
year = {2012},
url = {https://doi.org/10.1021/ci3001088},
doi = {10.1021/CI3001088},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RuedaTA12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Ruiz-PerezPMSM12,
author = {M. Victoria Ruiz{-}P{\'{e}}rez and
Almudena Pino{-}{\'{A}}ngeles and
Miguel Angel Medina and
Francisca S{\'{a}}nchez{-}Jim{\'{e}}nez and
Aurelio A. Moya{-}Garc{\'{\i}}a},
title = {Structural Perspective on the Direct Inhibition Mechanism of {EGCG}
on Mammalian Histidine Decarboxylase and {DOPA} Decarboxylase},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {113--119},
year = {2012},
url = {https://doi.org/10.1021/ci200221z},
doi = {10.1021/CI200221Z},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Ruiz-PerezPMSM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SabbahVZ12,
author = {Dima A. Sabbah and
Jonathan L. Vennerstrom and
Haizhen Zhong},
title = {Binding Selectivity Studies of Phosphoinositide 3-Kinases Using Free
Energy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3213--3224},
year = {2012},
url = {https://doi.org/10.1021/ci3003057},
doi = {10.1021/CI3003057},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SabbahVZ12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sadlej-SosnowskaM12,
author = {Nina Sadlej{-}Sosnowska and
Aleksander P. Mazurek},
title = {Electron Density Distribution in Endohedral Complexes of Fullerene
C\({}_{\mbox{60}}\), Calculated Based on the Gauss Law},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1193--1198},
year = {2012},
url = {https://doi.org/10.1021/ci300001h},
doi = {10.1021/CI300001H},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Sadlej-SosnowskaM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Saenz-MendezESASSE12,
author = {Patricia Saenz{-}M{\'{e}}ndez and
Ali Ateia Elmabsout and
Helena S{\"{a}}venstrand and
Mohamed Khalid Alhaj Awadalla and
{\AA}ke Strid and
Allan Sirsj{\"{o}} and
Leif A. Eriksson},
title = {Homology Models of Human All-Trans Retinoic Acid Metabolizing Enzymes
{CYP26B1} and {CYP26B1} Spliced Variant},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2631--2637},
year = {2012},
url = {https://doi.org/10.1021/ci300264u},
doi = {10.1021/CI300264U},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Saenz-MendezESASSE12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SafiL12,
author = {Maria Safi and
Ryan H. Lilien},
title = {Efficient a Priori Identification of Drug Resistant Mutations Using
Dead-End Elimination and {MM-PBSA}},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1529--1541},
year = {2012},
url = {https://doi.org/10.1021/ci200626m},
doi = {10.1021/CI200626M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SafiL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SandersBZNKV012,
author = {Marijn P. A. Sanders and
Arm{\'{e}}nio Jorge Moura Barbosa and
Barbara Zarzycka and
Gerry A. F. Nicolaes and
Jan P. G. Klomp and
Jacob de Vlieg and
Alberto Del Rio},
title = {Comparative Analysis of Pharmacophore Screening Tools},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1607--1620},
year = {2012},
url = {https://doi.org/10.1021/ci2005274},
doi = {10.1021/CI2005274},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SandersBZNKV012.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SantiagoPDTSDSWGB12,
author = {Daniel N. Santiago and
Yuri Pevzner and
Ashley A. Durand and
Minh Phuong Tran and
Rachel R. Scheerer and
Kenyon G. Daniel and
Shen{-}Shu Sung and
H. Lee Woodcock III and
Wayne C. Guida and
Wesley H. Brooks},
title = {Virtual Target Screening: Validation Using Kinase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2192--2203},
year = {2012},
url = {https://doi.org/10.1021/ci300073m},
doi = {10.1021/CI300073M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SantiagoPDTSDSWGB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SantosVBSSLLOBR12,
author = {Jana Sopkova{-}de Oliveira Santos and
Anne Sophie Voisin{-}Chiret and
Gregory Burzicki and
Laure Sebaoun and
Muriel Sebban and
Jean{-}Fran{\c{c}}ois Lohier and
R{\'{e}}mi Legay and
Hassan Oulyadi and
Ronan Bureau and
Sylvain Rault},
title = {Structural Characterizations of Oligopyridyl Foldamers, {\(\alpha\)}-Helix
Mimetics},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {429--439},
year = {2012},
url = {https://doi.org/10.1021/ci200424a},
doi = {10.1021/CI200424A},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SantosVBSSLLOBR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SatoYTSTH12,
author = {Tomohiro Sato and
Hitomi Yuki and
Daisuke Takaya and
Shunta Sasaki and
Akiko Tanaka and
Teruki Honma},
title = {Application of Support Vector Machine to Three-Dimensional Shape-Based
Virtual Screening Using Comprehensive Three-Dimensional Molecular
Shape Overlay with Known Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {1015--1026},
year = {2012},
url = {https://doi.org/10.1021/ci200562p},
doi = {10.1021/CI200562P},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SatoYTSTH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SayleXM12,
author = {Roger A. Sayle and
Paul Hongxing Xie and
Sorel Muresan},
title = {Improved Chemical Text Mining of Patents with Infinite Dictionaries
and Automatic Spelling Correction},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {51--62},
year = {2012},
url = {https://doi.org/10.1021/ci200463r},
doi = {10.1021/CI200463R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SayleXM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchmidtK12,
author = {Thomas H. Schmidt and
Christian Kandt},
title = {{LAMBADA} and InflateGRO2: Efficient Membrane Alignment and Insertion
of Membrane Proteins for Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2657--2669},
year = {2012},
url = {https://doi.org/10.1021/ci3000453},
doi = {10.1021/CI3000453},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchmidtK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Schulz-GaschSGR12,
author = {Tanja Schulz{-}Gasch and
Christin Sch{\"{a}}rfer and
Wolfgang Guba and
Matthias Rarey},
title = {{TFD:} Torsion Fingerprints As a New Measure To Compare Small Molecule
Conformations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1499--1512},
year = {2012},
url = {https://doi.org/10.1021/ci2002318},
doi = {10.1021/CI2002318},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Schulz-GaschSGR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SciorBTMMLCA12,
author = {Thomas Scior and
Andreas Bender and
Gary Tresadern and
Jos{\'{e}} L. Medina{-}Franco and
Karina Mart{\'{\i}}nez{-}Mayorga and
Thierry Langer and
Karina Cuanalo{-}Contreras and
Dimitris K. Agrafiotis},
title = {Recognizing Pitfalls in Virtual Screening: {A} Critical Review},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {4},
pages = {867--881},
year = {2012},
url = {https://doi.org/10.1021/ci200528d},
doi = {10.1021/CI200528D},
timestamp = {Thu, 17 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SciorBTMMLCA12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SehnalVHGIWK12,
author = {David Sehnal and
Radka Svobodov{\'{a}} Varekov{\'{a}} and
Heinrich J. Huber and
Stanislav Geidl and
Crina{-}Maria Ionescu and
Michaela Wimmerov{\'{a}} and
Jaroslav Koca},
title = {SiteBinder: An Improved Approach for Comparing Multiple Protein Structural
Motifs},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {343--359},
year = {2012},
url = {https://doi.org/10.1021/ci200444d},
doi = {10.1021/CI200444D},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SehnalVHGIWK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SgrignaniM12,
author = {Jacopo Sgrignani and
Alessandra Magistrato},
title = {Influence of the Membrane Lipophilic Environment on the Structure
and on the Substrate Access/Egress Routes of the Human Aromatase Enzyme.
{A} Computational Study},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1595--1606},
year = {2012},
url = {https://doi.org/10.1021/ci300151h},
doi = {10.1021/CI300151H},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SgrignaniM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShahGLSSRA12,
author = {Falgun Shah and
Jiri Gut and
Jennifer Legac and
Devleena Shivakumar and
Woody Sherman and
Philip J. Rosenthal and
Mitchell A. Avery},
title = {Computer-Aided Drug Design of Falcipain Inhibitors: Virtual Screening,
Structure-Activity Relationships, Hydration Site Thermodynamics, and
Reactivity Analysis},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {696--710},
year = {2012},
url = {https://doi.org/10.1021/ci2005516},
doi = {10.1021/CI2005516},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShahGLSSRA12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SharmaCB12,
author = {Horrick Sharma and
Xiaolin Cheng and
John K. Buolamwini},
title = {Homology Model-Guided 3D-QSAR Studies of {HIV-1} Integrase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {515--544},
year = {2012},
url = {https://doi.org/10.1021/ci200485a},
doi = {10.1021/CI200485A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SharmaCB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SherhodGJV12,
author = {Richard Sherhod and
Valerie J. Gillet and
Philip N. Judson and
Jonathan D. Vessey},
title = {Automating Knowledge Discovery for Toxicity Prediction Using Jumping
Emerging Pattern Mining},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {3074--3087},
year = {2012},
url = {https://doi.org/10.1021/ci300254w},
doi = {10.1021/CI300254W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SherhodGJV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sheridan12,
author = {Robert P. Sheridan},
title = {Three Useful Dimensions for Domain Applicability in {QSAR} Models
Using Random Forest},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {814--823},
year = {2012},
url = {https://doi.org/10.1021/ci300004n},
doi = {10.1021/CI300004N},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Sheridan12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShiHWF12,
author = {Jing Shi and
Xiong{-}Yi Huang and
Hua{-}Jing Wang and
Yao Fu},
title = {Hydride Dissociation Energies of Six-Membered Heterocyclic Organic
Hydrides Predicted by ONIOM-G4Method},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {63--75},
year = {2012},
url = {https://doi.org/10.1021/ci2001567},
doi = {10.1021/CI2001567},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShiHWF12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShihLCHCTH12,
author = {Kuei{-}Chung Shih and
Chun{-}Yuan Lin and
Hsiao{-}Chieh Chi and
Chrong{-}Shiong Hwang and
Ting{-}Shou Chen and
Chuan Yi Tang and
Naiwan Hsiao},
title = {Design of Novel {FLT-3} Inhibitors Based on Dual-Layer 3D-QSAR Model
and Fragment-Based Compounds \emph{in Silico}},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {146--155},
year = {2012},
url = {https://doi.org/10.1021/ci200434f},
doi = {10.1021/CI200434F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShihLCHCTH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShinS12,
author = {Woong{-}Hee Shin and
Chaok Seok},
title = {GalaxyDock: Protein-Ligand Docking with Flexible Protein Side-chains},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3225--3232},
year = {2012},
url = {https://doi.org/10.1021/ci300342z},
doi = {10.1021/CI300342Z},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShinS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SilvestriBMMR12,
author = {Laura Silvestri and
Flavio Ballante and
Antonello Mai and
Garland R. Marshall and
Rino Ragno},
title = {Histone Deacetylase Inhibitors: Structure-Based Modeling and Isoform-Selectivity
Prediction},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2215--2235},
year = {2012},
url = {https://doi.org/10.1021/ci300160y},
doi = {10.1021/CI300160Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SilvestriBMMR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SimonPVCTYZVJHHBCM12,
author = {Zolt{\'{a}}n Simon and
{\'{A}}gnes Peragovics and
Margit Vigh{-}Smeller and
G{\'{a}}bor Csukly and
L{\'{a}}szl{\'{o}} Tombor and
Zhenhui Yang and
Gergely Zahor{\'{a}}nszky{-}K{\"{o}}halmi and
L{\'{a}}szl{\'{o}} V{\'{e}}gner and
Bal{\'{a}}zs Jelinek and
P{\'{e}}ter H{\'{a}}ri and
Csaba Het{\'{e}}nyi and
Istv{\'{a}}n Bitter and
P{\'{a}}l Czobor and
Andr{\'{a}}s M{\'{a}}ln{\'{a}}si{-}Csizmadia},
title = {Drug Effect Prediction by Polypharmacology-Based Interaction Profiling},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {134--145},
year = {2012},
url = {https://doi.org/10.1021/ci2002022},
doi = {10.1021/CI2002022},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SimonPVCTYZVJHHBCM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SinghCLATW12,
author = {Narender Singh and
Sidhartha Chaudhury and
Ruifeng Liu and
Mohamed Diwan M. AbdulHameed and
Gregory J. Tawa and
Anders Wallqvist},
title = {{QSAR} Classification Model for Antibacterial Compounds and Its Use
in Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2559--2569},
year = {2012},
url = {https://doi.org/10.1021/ci300336v},
doi = {10.1021/CI300336V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SinghCLATW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SingharoyJO12,
author = {Abhishek Singharoy and
Harshad Joshi and
Peter J. Ortoleva},
title = {Multiscale Macromolecular Simulation: Role of Evolving Ensembles},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2638--2649},
year = {2012},
url = {https://doi.org/10.1021/ci3002952},
doi = {10.1021/CI3002952},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SingharoyJO12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SirciIVKNKWMLEG12,
author = {Francesco Sirci and
Enade P. Istyastono and
Henry F. Vischer and
Albert J. Kooistra and
Saskia Nijmeijer and
Martien Kuijer and
Maikel Wijtmans and
Raimund Mannhold and
Rob Leurs and
Iwan J. P. de Esch and
Chris de Graaf},
title = {Virtual Fragment Screening: Discovery of Histamine H\({}_{\mbox{3}}\)
Receptor Ligands Using Ligand-Based and Protein-Based Molecular Fingerprints},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3308--3324},
year = {2012},
url = {https://doi.org/10.1021/ci3004094},
doi = {10.1021/CI3004094},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SirciIVKNKWMLEG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SitzmannWFLPIKBCN12,
author = {Markus Sitzmann and
Iwona E. Weidlich and
Igor V. Filippov and
Chenzhong Liao and
Megan L. Peach and
Wolf{-}Dietrich Ihlenfeldt and
Rajeshri G. Karki and
Yulia V. Borodina and
Raul E. Cachau and
Marc C. Nicklaus},
title = {{PDB} Ligand Conformational Energies Calculated Quantum-Mechanically},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {739--756},
year = {2012},
url = {https://doi.org/10.1021/ci200595n},
doi = {10.1021/CI200595N},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SitzmannWFLPIKBCN12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SlavovGPSBWB12,
author = {Svetoslav H. Slavov and
Elizabeth L. Geesaman and
Bruce A. Pearce and
Laura K. Schnackenberg and
Dan A. Buzatu and
Jon G. Wilkes and
Richard D. Beger},
title = {\({}^{\mbox{13}}\)C NMR-Distance Matrix Descriptors: Optimal Abstract
3D Space Granularity for Predicting Estrogen Binding},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1854--1864},
year = {2012},
url = {https://doi.org/10.1021/ci3001698},
doi = {10.1021/CI3001698},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SlavovGPSBWB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SlavovGPSBWB12a,
author = {Svetoslav H. Slavov and
Elizabeth L. Geesaman and
Bruce A. Pearce and
Laura K. Schnackenberg and
Dan A. Buzatu and
Jon G. Wilkes and
Richard D. Beger},
title = {Erratum: \({}^{\mbox{13}}\)C {NMR} - Distance Matrix Descriptors:
Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2484},
year = {2012},
url = {https://doi.org/10.1021/ci300389y},
doi = {10.1021/CI300389Y},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SlavovGPSBWB12a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmithEDC12,
author = {Richard D. Smith and
Alaina L. Engdahl and
James B. Dunbar Jr. and
Heather A. Carlson},
title = {Biophysical Limits of Protein-Ligand Binding},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2098--2106},
year = {2012},
url = {https://doi.org/10.1021/ci200612f},
doi = {10.1021/CI200612F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SmithEDC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpadacciniCBH12,
author = {Nick Spadaccini and
Ian R. Castleden and
Douglas du Boulay and
Sydney R. Hall},
title = {dREL: {A} Relational Expression Language for Dictionary Methods},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {1917--1925},
year = {2012},
url = {https://doi.org/10.1021/ci300076w},
doi = {10.1021/CI300076W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SpadacciniCBH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpadacciniH12,
author = {Nick Spadaccini and
Sydney R. Hall},
title = {Extensions to the {STAR} File Syntax},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {1901--1906},
year = {2012},
url = {https://doi.org/10.1021/ci300074v},
doi = {10.1021/CI300074V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SpadacciniH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpadacciniH12a,
author = {Nick Spadaccini and
Sydney R. Hall},
title = {DDLm: {A} New Dictionary Definition Language},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {1907--1916},
year = {2012},
url = {https://doi.org/10.1021/ci300075z},
doi = {10.1021/CI300075Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SpadacciniH12a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpiwokHTK12,
author = {Vojtech Spiwok and
Katar{\'{\i}}na Hlat{-}Glembov{\'{a}} and
Igor Tvaroska and
Blanka Kr{\'{a}}lov{\'{a}}},
title = {Conformational Free Energy Modeling of Druglike Molecules by Metadynamics
in the {WHIM} Space},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {3},
pages = {804--813},
year = {2012},
url = {https://doi.org/10.1021/ci200623n},
doi = {10.1021/CI200623N},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SpiwokHTK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SrivastavaS12,
author = {Hemant Kumar Srivastava and
G. Narahari Sastry},
title = {Molecular Dynamics Investigation on a Series of {HIV} Protease Inhibitors:
Assessing the Performance of {MM-PBSA} and {MM-GBSA} Approaches},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {3088--3098},
year = {2012},
url = {https://doi.org/10.1021/ci300385h},
doi = {10.1021/CI300385H},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SrivastavaS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StumpfeB12,
author = {Dagmar Stumpfe and
J{\"{u}}rgen Bajorath},
title = {Frequency of Occurrence and Potency Range Distribution of Activity
Cliffs in Bioactive Compounds},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2348--2353},
year = {2012},
url = {https://doi.org/10.1021/ci300288f},
doi = {10.1021/CI300288F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/StumpfeB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SturmDQRK12,
author = {No{\'{e}} Sturm and
J{\'{e}}r{\'{e}}my Desaphy and
Ronald J. Quinn and
Didier Rognan and
Esther Kellenberger},
title = {Structural Insights into the Molecular Basis of the Ligand Promiscuity},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2410--2421},
year = {2012},
url = {https://doi.org/10.1021/ci300196g},
doi = {10.1021/CI300196G},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SturmDQRK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SuTET12,
author = {Bo{-}Han Su and
Yi{-}shu Tu and
Emilio Xavier Esposito and
Yufeng J. Tseng},
title = {Predictive Toxicology Modeling: Protocols for Exploring hERG Classification
and \emph{Tetrahymena pyriformis} End Point Predictions},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1660--1673},
year = {2012},
url = {https://doi.org/10.1021/ci300060b},
doi = {10.1021/CI300060B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SuTET12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunSXAH12,
author = {Hongmao Sun and
Sampada Shahane and
Menghang Xia and
Christopher P. Austin and
Ruili Huang},
title = {Structure Based Model for the Prediction of Phospholipidosis Induction
Potential of Small Molecules},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1798--1805},
year = {2012},
url = {https://doi.org/10.1021/ci3001875},
doi = {10.1021/CI3001875},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SunSXAH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SushkoSPPT12,
author = {Iurii Sushko and
Elena Salmina and
Vladimir Potemkin and
Gennadiy Poda and
Igor V. Tetko},
title = {ToxAlerts: {A} Web Server of Structural Alerts for Toxic Chemicals
and Compounds with Potential Adverse Reactions},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2310--2316},
year = {2012},
url = {https://doi.org/10.1021/ci300245q},
doi = {10.1021/CI300245Q},
timestamp = {Wed, 12 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SushkoSPPT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SvenssonKS12,
author = {Fredrik Svensson and
Anders Karl{\'{e}}n and
Christian Sk{\"{o}}ld},
title = {Virtual Screening Data Fusion Using Both Structure- and Ligand-Based
Methods},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {225--232},
year = {2012},
url = {https://doi.org/10.1021/ci2004835},
doi = {10.1021/CI2004835},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SvenssonKS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Swain12,
author = {Matthew C. Swain},
title = {chemicalize.org},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {613--615},
year = {2012},
url = {https://doi.org/10.1021/ci300046g},
doi = {10.1021/CI300046G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Swain12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SwamidassCBBC12,
author = {S. Joshua Swamidass and
Bradley T. Calhoun and
Joshua A. Bittker and
Nicole E. Bodycombe and
Paul A. Clemons},
title = {Utility-Aware Screening with Clique-Oriented Prioritization},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {29--37},
year = {2012},
url = {https://doi.org/10.1021/ci2003285},
doi = {10.1021/CI2003285},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SwamidassCBBC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TaiF12,
author = {David Tai and
Jianwen Fang},
title = {SymDex: Increasing the Efficiency of Chemical Fingerprint Similarity
Searches for Comparing Large Chemical Libraries by Using Query Set
Indexing},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {1926--1935},
year = {2012},
url = {https://doi.org/10.1021/ci200606t},
doi = {10.1021/CI200606T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TaiF12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TanATG12,
author = {Jun Tan and
Ravinder Abrol and
Bartosz Trzaskowski and
William A. Goddard III},
title = {3D Structure Prediction of {TAS2R38} Bitter Receptors Bound to Agonists
Phenylthiocarbamide {(PTC)} and 6-n-Propylthiouracil {(PROP)}},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1875--1885},
year = {2012},
url = {https://doi.org/10.1021/ci300133a},
doi = {10.1021/CI300133A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TanATG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TherrienEAMCWCM12,
author = {Eric Therrien and
Pablo Englebienne and
Andrew G. Arrowsmith and
Rodrigo Mendoza{-}Sanchez and
Christopher R. Corbeil and
Nathanael Weill and
Val{\'{e}}rie Campagna{-}Slater and
Nicolas Moitessier},
title = {Integrating Medicinal Chemistry, Organic/Combinatorial Chemistry,
and Computational Chemistry for the Discovery of Selective Estrogen
Receptor Modulators with Forecaster, a Novel Platform for Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {210--224},
year = {2012},
url = {https://doi.org/10.1021/ci2004779},
doi = {10.1021/CI2004779},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TherrienEAMCWCM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThormannKW12,
author = {Michael Thormann and
Andreas Klamt and
Karin Wichmann},
title = {COSMO\emph{sim3D}: 3D-Similarity and Alignment Based on {COSMO} Polarization
Charge Densities},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2149--2156},
year = {2012},
url = {https://doi.org/10.1021/ci300205p},
doi = {10.1021/CI300205P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ThormannKW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TiikkainenF12,
author = {Pekka Tiikkainen and
Lutz Franke},
title = {Analysis of Commercial and Public Bioactivity Databases},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {319--326},
year = {2012},
url = {https://doi.org/10.1021/ci2003126},
doi = {10.1021/CI2003126},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TiikkainenF12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TodeschiniCXHB012,
author = {Roberto Todeschini and
Viviana Consonni and
Hua Xiang and
John D. Holliday and
Paolo Massimo Buscema and
Peter Willett},
title = {Similarity Coefficients for Binary Chemoinformatics Data: Overview
and Extended Comparison Using Simulated and Real Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2884--2901},
year = {2012},
url = {https://doi.org/10.1021/ci300261r},
doi = {10.1021/CI300261R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TodeschiniCXHB012.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TomicGT12,
author = {Antonija Tomic and
Miguel Gonz{\'{a}}lez and
Sanja Tomic},
title = {The Large Scale Conformational Change of the Human {DPP} III-Substrate
Prefers the "Closed" Form},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1583--1594},
year = {2012},
url = {https://doi.org/10.1021/ci300141k},
doi = {10.1021/CI300141K},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TomicGT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ToscoB12,
author = {Paolo Tosco and
Thomas Balle},
title = {A 3D-QSAR-Driven Approach to Binding Mode and Affinity Prediction},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {302--307},
year = {2012},
url = {https://doi.org/10.1021/ci200411s},
doi = {10.1021/CI200411S},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ToscoB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TownsendGM12,
author = {Joe Townsend and
Robert C. Glen and
Hamse Y. Mussa},
title = {Note on Naive Bayes Based on Binary Descriptors in Cheminformatics},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2494--2500},
year = {2012},
url = {https://doi.org/10.1021/ci200303m},
doi = {10.1021/CI200303M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TownsendGM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TuRMDPGBGMHL12,
author = {Meihua Tu and
Brajesh K. Rai and
Alan M. Mathiowetz and
Mary Didiuk and
Jeffrey A. Pfefferkorn and
Angel Guzman{-}Perez and
John Benbow and
Cristiano R. W. Guimar{\~{a}}es and
Scot Mente and
Matthew M. Hayward and
Spiros Liras},
title = {Exploring Aromatic Chemical Space with {NEAT:} Novel and Electronically
Equivalent Aromatic Template},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1114--1123},
year = {2012},
url = {https://doi.org/10.1021/ci300031s},
doi = {10.1021/CI300031S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TuRMDPGBGMHL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TyrchanBGWM12,
author = {Christian Tyrchan and
Jonas Bostr{\"{o}}m and
Fabrizio Giordanetto and
Jon Winter and
Sorel Muresan},
title = {Exploiting Structural Information in Patent Specifications for Key
Compound Prediction},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1480--1489},
year = {2012},
url = {https://doi.org/10.1021/ci3001293},
doi = {10.1021/CI3001293},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TyrchanBGWM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VainioKR12,
author = {Mikko J. Vainio and
Thierry Kogej and
Florian Raubacher},
title = {Automated Recycling of Chemistry for Virtual Screening and Library
Design},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1777--1786},
year = {2012},
url = {https://doi.org/10.1021/ci300157m},
doi = {10.1021/CI300157M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VainioKR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VankayalaHW12,
author = {Sai Lakshmana Vankayala and
Jacqueline C. Hargis and
H. Lee Woodcock III},
title = {Unlocking the Binding and Reaction Mechanism of Hydroxyurea Substrates
as Biological Nitric Oxide Donors},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1288--1297},
year = {2012},
url = {https://doi.org/10.1021/ci300035c},
doi = {10.1021/CI300035C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VankayalaHW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VanommeslaegheM12,
author = {Kenno Vanommeslaeghe and
Alexander D. MacKerell Jr.},
title = {Automation of the {CHARMM} General Force Field (CGenFF) {I:} Bond
Perception and Atom Typing},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3144--3154},
year = {2012},
url = {https://doi.org/10.1021/ci300363c},
doi = {10.1021/CI300363C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VanommeslaegheM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VanommeslaegheRM12,
author = {Kenno Vanommeslaeghe and
E. Prabhu Raman and
Alexander D. MacKerell Jr.},
title = {Automation of the {CHARMM} General Force Field (CGenFF) {II:} Assignment
of Bonded Parameters and Partial Atomic Charges},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3155--3168},
year = {2012},
url = {https://doi.org/10.1021/ci3003649},
doi = {10.1021/CI3003649},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VanommeslaegheRM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VarnekB12,
author = {Alexandre Varnek and
Igor I. Baskin},
title = {Machine Learning Methods for Property Prediction in Chemoinformatics:
\emph{Quo Vadis}?},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1413--1437},
year = {2012},
url = {https://doi.org/10.1021/ci200409x},
doi = {10.1021/CI200409X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VarnekB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VictorBS12,
author = {Bruno L. Victor and
Ant{\'{o}}nio M. Baptista and
Cl{\'{a}}udio M. Soares},
title = {Structural Determinants for the Membrane Insertion of the Transmembrane
Peptide of Hemagglutinin from Influenza Virus},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {3001--3012},
year = {2012},
url = {https://doi.org/10.1021/ci3003396},
doi = {10.1021/CI3003396},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VictorBS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VidovicMS12,
author = {Dusica Vidovic and
Steven M. Muskal and
Stephan C. Sch{\"{u}}rer},
title = {Novel Kinase Inhibitors by Reshuffling Ligand Functionalities Across
the Human Kinome},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3107--3115},
year = {2012},
url = {https://doi.org/10.1021/ci3003842},
doi = {10.1021/CI3003842},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VidovicMS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VijayanTRBMPBG12,
author = {R. S. K. Vijayan and
Neha Trivedi and
Sudipendra Nath Roy and
Indrani Bera and
Prabu Manoharan and
Pavan V. Payghan and
Dhananjay Bhattacharyya and
Nanda Ghoshal},
title = {Modeling the Closed and Open State Conformations of the GABA\({}_{\mbox{A}}\)
Ion Channel - Plausible Structural Insights for Channel Gating},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2958--2969},
year = {2012},
url = {https://doi.org/10.1021/ci300189a},
doi = {10.1021/CI300189A},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VijayanTRBMPBG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VolkamerKGRR12,
author = {Andrea Volkamer and
Daniel Kuhn and
Thomas Grombacher and
Friedrich Rippmann and
Matthias Rarey},
title = {Combining Global and Local Measures for Structure-Based Druggability
Predictions},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {360--372},
year = {2012},
url = {https://doi.org/10.1021/ci200454v},
doi = {10.1021/CI200454V},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VolkamerKGRR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VrontakiLPSGAMHM12,
author = {Eleni Vrontaki and
Georgios Leonis and
Manthos G. Papadopoulos and
M. Simcic and
Simona Golic Grdadolnik and
Antreas Afantitis and
Georgia Melagraki and
S. K. Hadjikakou and
Thomas M. Mavromoustakos},
title = {Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex
in the Active Site of {LOX-1}},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3293--3301},
year = {2012},
url = {https://doi.org/10.1021/ci3002759},
doi = {10.1021/CI3002759},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VrontakiLPSGAMHM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WanC12,
author = {Shunzhou Wan and
Peter V. Coveney},
title = {Regulation of {JAK2} Activation by Janus Homology 2: Evidence from
Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2992--3000},
year = {2012},
url = {https://doi.org/10.1021/ci300308g},
doi = {10.1021/CI300308G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WanC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangH12,
author = {Junmei Wang and
Tingjun Hou},
title = {Develop and Test a Solvent Accessible Surface Area-Based Model in
Conformational Entropy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1199--1212},
year = {2012},
url = {https://doi.org/10.1021/ci300064d},
doi = {10.1021/CI300064D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangH12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangLWSZLZJC12,
author = {Yong Wang and
Jing Lu and
Fei Wang and
Qiancheng Shen and
Mingyue Zheng and
Xiaomin Luo and
Weiliang Zhu and
Hualiang Jiang and
Kaixian Chen},
title = {Estimation of Carcinogenicity Using Molecular Fragments Tree},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {1994--2003},
year = {2012},
url = {https://doi.org/10.1021/ci300266p},
doi = {10.1021/CI300266P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangLWSZLZJC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangWWLW12,
author = {Ying Wang and
Xiaolin Wu and
Dong{-}Qing Wei and
Yi{-}Xue Li and
Jing{-}Fang Wang},
title = {Autoinhibitory Mechanism for the Mutation-Induced Impaired {FGF9}
Signaling},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2422--2429},
year = {2012},
url = {https://doi.org/10.1021/ci3003045},
doi = {10.1021/CI3003045},
timestamp = {Mon, 25 Jan 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangWWLW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Warr12,
author = {Wendy A. Warr},
title = {Ninth International Conference on Chemical Structures, June 5-9, 2011,
Noordwijkerhout, The Netherlands},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {277},
year = {2012},
url = {https://doi.org/10.1021/ci3000584},
doi = {10.1021/CI3000584},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Warr12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WassermannHWB12,
author = {Anne Mai Wassermann and
Peter Haebel and
Nils Weskamp and
J{\"{u}}rgen Bajorath},
title = {{SAR} Matrices: Automated Extraction of Information-Rich {SAR} Tables
from Large Compound Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {7},
pages = {1769--1776},
year = {2012},
url = {https://doi.org/10.1021/ci300206e},
doi = {10.1021/CI300206E},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WassermannHWB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeiselBDSK12,
author = {Martin Weisel and
Hans{-}Marcus Bitter and
Fran{\c{c}}ois Diederich and
W. Venus So and
Rama Kondru},
title = {{PROLIX:} Rapid Mining of Protein-Ligand Interactions in Large Crystal
Structure Databases},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1450--1461},
year = {2012},
url = {https://doi.org/10.1021/ci300034x},
doi = {10.1021/CI300034X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WeiselBDSK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WoodVWR12,
author = {David J. Wood and
Jacob de Vlieg and
Markus Wagener and
Tina Ritschel},
title = {Pharmacophore Fingerprint-Based Approach to Binding Site Subpocket
Similarity and Its Application to Bioisostere Replacement},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2031--2043},
year = {2012},
url = {https://doi.org/10.1021/ci3000776},
doi = {10.1021/CI3000776},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WoodVWR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XiaoHMY12,
author = {Yunde Xiao and
Philip S. Hammond and
Anatoly A. Mazurov and
Daniel Yohannes},
title = {Multiple Interaction Regions in the Orthosteric Ligand Binding Domain
of the {\(\alpha\)}7 Neuronal Nicotinic Acetylcholine Receptor},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {3064--3073},
year = {2012},
url = {https://doi.org/10.1021/ci3001953},
doi = {10.1021/CI3001953},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XiaoHMY12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuCCDLLLT12,
author = {Congying Xu and
Feixiong Cheng and
Lei Chen and
Zheng Du and
Weihua Li and
Guixia Liu and
Philip W. Lee and
Yun Tang},
title = {In silico Prediction of Chemical Ames Mutagenicity},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {11},
pages = {2840--2847},
year = {2012},
url = {https://doi.org/10.1021/ci300400a},
doi = {10.1021/CI300400A},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuCCDLLLT12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuL12,
author = {Mengang Xu and
Markus A. Lill},
title = {Utilizing Experimental Data for Reducing Ensemble Size in Flexible-Protein
Docking},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {1},
pages = {187--198},
year = {2012},
url = {https://doi.org/10.1021/ci200428t},
doi = {10.1021/CI200428T},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuL12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YamanishiPK12,
author = {Yoshihiro Yamanishi and
Edouard Pauwels and
Masaaki Kotera},
title = {Drug Side-Effect Prediction Based on the Integration of Chemical and
Biological Spaces},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3284--3292},
year = {2012},
url = {https://doi.org/10.1021/ci2005548},
doi = {10.1021/CI2005548},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YamanishiPK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YamasakiNF12,
author = {Satoshi Yamasaki and
Shugo Nakamura and
Kazuhiko Fukui},
title = {Prospects for Tertiary Structure Prediction of {RNA} Based on Secondary
Structure Information},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {557--567},
year = {2012},
url = {https://doi.org/10.1021/ci2003413},
doi = {10.1021/CI2003413},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YamasakiNF12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangW12,
author = {Jack Yang and
Mark P. Waller},
title = {{JACOB:} {A} Dynamic Database for Computational Chemistry Benchmarking},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3255--3262},
year = {2012},
url = {https://doi.org/10.1021/ci300374g},
doi = {10.1021/CI300374G},
timestamp = {Wed, 26 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YaoCAG12,
author = {Jianzhuang Yao and
Yuzhuo Chu and
Ran An and
Hong Guo},
title = {Understanding Product Specificity of Protein Lysine Methyltransferases
from {QM/MM} Molecular Dynamics and Free Energy Simulations: The Effects
of Mutation on {SET7/9} beyond the Tyr/Phe Switch},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {2},
pages = {449--456},
year = {2012},
url = {https://doi.org/10.1021/ci200364m},
doi = {10.1021/CI200364M},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YaoCAG12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YongyeM12,
author = {Austin B. Yongye and
Jos{\'{e}} L. Medina{-}Franco},
title = {Data Mining of Protein-Binding Profiling Data Identifies Structural
Modifications that Distinguish Selective and Promiscuous Compounds},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2454--2461},
year = {2012},
url = {https://doi.org/10.1021/ci3002606},
doi = {10.1021/CI3002606},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YongyeM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuanCW12,
author = {Yan Yuan and
Hugh A. Chipman and
William J. Welch},
title = {Harvesting Classification Trees for Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3169--3180},
year = {2012},
url = {https://doi.org/10.1021/ci3000216},
doi = {10.1021/CI3000216},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YuanCW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Zapata-TorresFMGSSC12,
author = {Gerald Zapata{-}Torres and
Angelica Fierro and
Sebastian Miranda{-}Rojas and
Carlos Guajardo and
Patricio Saez{-}Briones and
J. Cristian Salgado and
Cristian Celis{-}Barros},
title = {Influence of Protonation on Substrate and Inhibitor Interactions at
the Active Site of Human Monoamine Oxidase-A},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {5},
pages = {1213--1221},
year = {2012},
url = {https://doi.org/10.1021/ci300081w},
doi = {10.1021/CI300081W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Zapata-TorresFMGSSC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZaretzkiRBBOB12,
author = {Jed Zaretzki and
Patrik Rydberg and
Charles Bergeron and
Kristin P. Bennett and
Lars Olsen and
Curt M. Breneman},
title = {RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic
Regioselectivity Predictions for Nine {CYP} Isozymes},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1637--1659},
year = {2012},
url = {https://doi.org/10.1021/ci300009z},
doi = {10.1021/CI300009Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZaretzkiRBBOB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZerbeHVWK12,
author = {Brandon S. Zerbe and
David R. Hall and
Sandor Vajda and
Adrian Whitty and
Dima Kozakov},
title = {Relationship between Hot Spot Residues and Ligand Binding Hot Spots
in Protein-Protein Interfaces},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2236--2244},
year = {2012},
url = {https://doi.org/10.1021/ci300175u},
doi = {10.1021/CI300175U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZerbeHVWK12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangLXSR12,
author = {Tianhong Zhang and
Hongli Li and
Hualin Xi and
Robert V. Stanton and
Sergio H. Rotstein},
title = {{HELM:} {A} Hierarchical Notation Language for Complex Biomolecule
Structure Representation},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2796--2806},
year = {2012},
url = {https://doi.org/10.1021/ci3001925},
doi = {10.1021/CI3001925},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangLXSR12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangWVB12,
author = {Bijun Zhang and
Anne Mai Wassermann and
Martin Vogt and
J{\"{u}}rgen Bajorath},
title = {Systematic Assessment of Compound Series with {SAR} Transfer Potential},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {12},
pages = {3138--3143},
year = {2012},
url = {https://doi.org/10.1021/ci300481d},
doi = {10.1021/CI300481D},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangWVB12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouMFV12,
author = {Weizhuang Zhou and
Efthimios Motakis and
Gloria Fuentes and
Chandra S. Verma},
title = {Macrostate Identification from Biomolecular Simulations through Time
Series Analysis},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {9},
pages = {2319--2324},
year = {2012},
url = {https://doi.org/10.1021/ci300341v},
doi = {10.1021/CI300341V},
timestamp = {Mon, 04 Jan 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouMFV12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouN12,
author = {Wanding Zhou and
Luay Nakhleh},
title = {Quantifying and Assessing the Effect of Chemical Symmetry in Metabolic
Pathways},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {10},
pages = {2684--2696},
year = {2012},
url = {https://doi.org/10.1021/ci300259u},
doi = {10.1021/CI300259U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouN12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuLSM12,
author = {Xiao Zhu and
Pedro E. M. Lopes and
Jihyun Shim and
Alexander D. MacKerell Jr.},
title = {Intrinsic Energy Landscapes of Amino Acid Side-Chains},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {6},
pages = {1559--1572},
year = {2012},
url = {https://doi.org/10.1021/ci300079j},
doi = {10.1021/CI300079J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuLSM12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuLSM12a,
author = {Xiao Zhu and
Pedro E. M. Lopes and
Jihyun Shim and
Alexander D. MacKerell Jr.},
title = {Correction to Intrinsic Energy Landscapes of Amino Acid Side-Chains},
journal = {J. Chem. Inf. Model.},
volume = {52},
number = {8},
pages = {2317--2318},
year = {2012},
url = {https://doi.org/10.1021/ci300301x},
doi = {10.1021/CI300301X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuLSM12a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
a service of 
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
retrieved on 2024-05-27 00:44 CEST from data curated by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
