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@article{DBLP:journals/jcisd/AdenotL04,
author = {Marc Adenot and
Roger Lahana},
title = {Blood-Brain Barrier Permeation Models: Discriminating between Potential
{CNS} and Non-CNS Drugs Including P-Glycoprotein Substrates},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {239--248},
year = {2004},
url = {https://doi.org/10.1021/ci034205d},
doi = {10.1021/CI034205D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AdenotL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Aires-de-SousaGGV04,
author = {Jo{\~{a}}o Aires{-}de{-}Sousa and
Johann Gasteiger and
Ivan Gutman and
Dusica Vidovic},
title = {Chirality Codes and Molecular Structure},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {831--836},
year = {2004},
url = {https://doi.org/10.1021/ci030410h},
doi = {10.1021/CI030410H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Aires-de-SousaGGV04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ArnoldBPTLK04,
author = {James R. Arnold and
Keith W. Burdick and
Scott C.{-}H. Pegg and
Samuel Toba and
Michelle L. Lamb and
Irwin D. Kuntz},
title = {SitePrint: Three-Dimensional Pharmacophore Descriptors Derived from
Protein Binding Sites for Family Based Active Site Analysis, Classification,
and Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2190--2198},
year = {2004},
url = {https://doi.org/10.1021/ci049814f},
doi = {10.1021/CI049814F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ArnoldBPTLK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaiUCHFTYHJH04,
author = {Jane P. F. Bai and
Andrey Utis and
Gordon M. Crippen and
Han{-}Dan He and
Volker Fischer and
Robert Tullman and
He{-}Qun Yin and
Cheng{-}Pang Hsu and
Lan Jiang and
Kin{-}Kai Hwang},
title = {Use of Classification Regression Tree in Predicting Oral Absorption
in Humans},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2061--2069},
year = {2004},
url = {https://doi.org/10.1021/ci040023n},
doi = {10.1021/CI040023N},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaiUCHFTYHJH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BalabanR04,
author = {Alexandru T. Balaban and
Milan Randic},
title = {Partitioning of pi-Electrons in Rings of Polycyclic Benzenoid Hydrocarbons.
2. Catacondensed Coronoids},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {50--59},
year = {2004},
url = {https://doi.org/10.1021/ci034164l},
doi = {10.1021/CI034164L},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BalabanR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BalabanR04a,
author = {Alexandru T. Balaban and
Milan Randic},
title = {Partitioning of pi-Electrons in Rings of Polycyclic Conjugated Hydrocarbons.
5. Nonalternant Compounds},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1701--1707},
year = {2004},
url = {https://doi.org/10.1021/ci049842y},
doi = {10.1021/CI049842Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BalabanR04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BarrecaRLZGMCMDWBC04,
author = {M. Letizia Barreca and
Angela Rao and
Laura De Luca and
Maria Zappal{\`{a}} and
Cristina Gurnari and
Pietro Monforte and
Erik De Clercq and
B{\'{e}}n{\'{e}}dicte Van Maele and
Zeger Debyser and
Myriam Witvrouw and
James M. Briggs and
Alba Chimirri},
title = {Efficient 3D Database Screening for Novel {HIV-1} {IN} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1450--1455},
year = {2004},
url = {https://doi.org/10.1021/ci034296e},
doi = {10.1021/CI034296E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BarrecaRLZGMCMDWBC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaurinABDDDFFRSH04,
author = {Nicolas Baurin and
Fareed Aboul{-}Ela and
Xavier Barril and
Ben Davis and
Martin Drysdale and
Brian Dymock and
Harry Finch and
Christophe Fromont and
Christine M. Richardson and
Heather Simmonite and
Roderick E. Hubbard},
title = {Design and Characterization of Libraries of Molecular Fragments for
Use in {NMR} Screening against Protein Targets},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2157--2166},
year = {2004},
url = {https://doi.org/10.1021/ci049806z},
doi = {10.1021/CI049806Z},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaurinABDDDFFRSH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaurinBRCFPJRPGMH04,
author = {Nicolas Baurin and
R. Baker and
Christine M. Richardson and
I{-}Jen Chen and
Nicolas Foloppe and
Andrew Potter and
A. Jordan and
Stephen D. Roughley and
Martin J. Parratt and
P. Greaney and
D. Morley and
Roderick E. Hubbard},
title = {Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical
Database Totalling 2.7 Million Compounds},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {643--651},
year = {2004},
url = {https://doi.org/10.1021/ci034260m},
doi = {10.1021/CI034260M},
timestamp = {Tue, 04 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaurinBRCFPJRPGMH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaurinMACMM04,
author = {Nicolas Baurin and
Jean{-}Christophe Mozziconacci and
Eric Arnoult and
Philippe Chavatte and
Christophe Marot and
Luc Morin{-}Allory},
title = {2D {QSAR} Consensus Prediction for High-Throughput Virtual Screening.
An Application to {COX-2} Inhibition Modeling and Screening of the
{NCI} Database},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {276--285},
year = {2004},
url = {https://doi.org/10.1021/ci0341565},
doi = {10.1021/CI0341565},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaurinMACMM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BegerHX04,
author = {Richard D. Beger and
Stephen Harris and
Qian Xie},
title = {Models of Steroid Binding Based on the Minimum Deviation of Structurally
Assigned \({}^{\mbox{13}}\)C {NMR} Spectra Analysis (MiDSASA)},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1489--1496},
year = {2004},
url = {https://doi.org/10.1021/ci049925e},
doi = {10.1021/CI049925E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BegerHX04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BegerYF04,
author = {Richard D. Beger and
John F. Young and
Hong Fang},
title = {Discriminant Function Analyses of Liver-Specific Carcinogens},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1107--1110},
year = {2004},
url = {https://doi.org/10.1021/ci0342829},
doi = {10.1021/CI0342829},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BegerYF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BellarosaFLD04,
author = {Luca Bellarosa and
Patrick W. Fowler and
Erwin Lijnen and
Michel Deza},
title = {Addition Patterns in Carbon Allotropes: Independence Numbers and \emph{d-}Codes
in the Klein and Related Graphs},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1314--1323},
year = {2004},
url = {https://doi.org/10.1021/ci0499370},
doi = {10.1021/CI0499370},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BellarosaFLD04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BenderMGR04,
author = {Andreas Bender and
Hamse Y. Mussa and
Robert C. Glen and
Stephan Reiling},
title = {Molecular Similarity Searching Using Atom Environments, Information-Based
Feature Selection, and a Na{\"{\i}}ve Bayesian Classifier},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {170--178},
year = {2004},
url = {https://doi.org/10.1021/ci034207y},
doi = {10.1021/CI034207Y},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BenderMGR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BenderMGR04a,
author = {Andreas Bender and
Hamse Y. Mussa and
Robert C. Glen and
Stephan Reiling},
title = {Similarity Searching of Chemical Databases Using Atom Environment
Descriptors {(MOLPRINT} 2D): Evaluation of Performance},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1708--1718},
year = {2004},
url = {https://doi.org/10.1021/ci0498719},
doi = {10.1021/CI0498719},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BenderMGR04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BergerFGLS04,
author = {Franziska Berger and
Christoph Flamm and
Petra M. Gleiss and
Josef Leydold and
Peter F. Stadler},
title = {Counterexamples in Chemical Ring Perception},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {323--331},
year = {2004},
url = {https://doi.org/10.1021/ci030405d},
doi = {10.1021/CI030405D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BergerFGLS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BergstromWNLA04,
author = {Christel A. S. Bergstr{\"{o}}m and
Carola M. Wassvik and
Ulf Norinder and
Kristina Luthman and
Per Artursson},
title = {Global and Local Computational Models for Aqueous Solubility Prediction
of Drug-Like Molecules},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1477--1488},
year = {2004},
url = {https://doi.org/10.1021/ci049909h},
doi = {10.1021/CI049909H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BergstromWNLA04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BinameMLGFV04,
author = {John Binam{\'{e}} and
Nathalie Meurice and
Laurence Leherte and
Janice I. Glasgow and
Suzanne Fortier and
Daniel P. Vercauteren},
title = {Use of Electron Density Critical Points as Chemical Function-Based
Reduced Representations of Pharmacological Ligands},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1394--1401},
year = {2004},
url = {https://doi.org/10.1021/ci034157x},
doi = {10.1021/CI034157X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BinameMLGFV04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BinevA04,
author = {Yuri Binev and
Jo{\~{a}}o Aires{-}de{-}Sousa},
title = {Structure-Based Predictions of \({}^{\mbox{1}}\)H {NMR} Chemical Shifts
Using Feed-Forward Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {940--945},
year = {2004},
url = {https://doi.org/10.1021/ci034228s},
doi = {10.1021/CI034228S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BinevA04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BinevCA04,
author = {Yuri Binev and
Marta Corvo and
Jo{\~{a}}o Aires{-}de{-}Sousa},
title = {The Impact of Available Experimental Data on the Prediction of \({}^{\mbox{1}}\)H
{NMR} Chemical Shifts by Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {946--949},
year = {2004},
url = {https://doi.org/10.1021/ci034229k},
doi = {10.1021/CI034229K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BinevCA04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BissantzLR04,
author = {Caterina Bissantz and
Antoine Logean and
Didier Rognan},
title = {High-Throughput Modeling of Human G-Protein Coupled Receptors: Amino
Acid Sequence Alignment, Three-Dimensional Model Building, and Receptor
Library Screening},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1162--1176},
year = {2004},
url = {https://doi.org/10.1021/ci034181a},
doi = {10.1021/CI034181A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BissantzLR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Blurock04,
author = {Edward S. Blurock},
title = {Detailed Mechanism Generation. 1. Generalized Reactive Properties
as Reaction Class Substructures},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1336--1347},
year = {2004},
url = {https://doi.org/10.1021/ci0341518},
doi = {10.1021/CI0341518},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Blurock04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Blurock04a,
author = {Edward S. Blurock},
title = {Detailed Mechanism Generation. 2. Aldehydes, Ketones, and Olefins},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1348--1357},
year = {2004},
url = {https://doi.org/10.1021/ci034153s},
doi = {10.1021/CI034153S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Blurock04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BorodinaRFKDBP04,
author = {Yulia V. Borodina and
Anastasia V. Rudik and
Dmitrii Filimonov and
N. Kharchevnikova and
Alexander V. Dmitriev and
V. Blinova and
Vladimir Poroikov},
title = {A New Statistical Approach to Predicting Aromatic Hydroxylation Sites.
Comparison with Model-Based Approaches},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1998--2009},
year = {2004},
url = {https://doi.org/10.1021/ci049834h},
doi = {10.1021/CI049834H},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BorodinaRFKDBP04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BorstnikHJ04,
author = {Urban Borstnik and
Milan Hodoscek and
Dusanka Janezic},
title = {Improving the Performance of Molecular Dynamics Simulations on Parallel
Clusters},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {359--364},
year = {2004},
url = {https://doi.org/10.1021/ci034261e},
doi = {10.1021/CI034261E},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BorstnikHJ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BorstnikJ04,
author = {Urban Borstnik and
Dusanka Janezic},
title = {Reviews in Computational Chemistry. Volume 19 Edited by Kenny B. Lipkowitz,
Raima Larter, and Thomas R. Cundari. Wiley-VCH 2003, {ISBN} 0-471-23585-7},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1515},
year = {2004},
url = {https://doi.org/10.1021/ci030040x},
doi = {10.1021/CI030040X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BorstnikJ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BragaG04,
author = {Scheila Furtado Braga and
Douglas Soares Galv{\~{a}}o},
title = {Benzo[c]quinolizin-3-ones Theoretical Investigation: {SAR} Analysis
and Application to Nontested Compounds},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1987--1997},
year = {2004},
url = {https://doi.org/10.1021/ci049837u},
doi = {10.1021/CI049837U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BragaG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BraunGKLMR04,
author = {Joachim Braun and
Ralf Gugisch and
Adalbert Kerber and
Reinhard Laue and
Markus Meringer and
Christoph R{\"{u}}cker},
title = {{MOLGEN-CID} - {A} Canonizer for Molecules and Graphs Accessible through
the Internet},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {542--548},
year = {2004},
url = {https://doi.org/10.1021/ci030404l},
doi = {10.1021/CI030404L},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BraunGKLMR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrownJ04,
author = {W. Michael Brown and
David L. Vander Jagt},
title = {Creating Artificial Binding Pocket Boundaries To Improve the Efficiency
of Flexible Ligand Docking},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1412--1422},
year = {2004},
url = {https://doi.org/10.1021/ci049853r},
doi = {10.1021/CI049853R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrownJ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrownMGG04,
author = {Nathan Brown and
Ben McKay and
Fran{\c{c}}ois Gilardoni and
Johann Gasteiger},
title = {A Graph-Based Genetic Algorithm and Its Application to the Multiobjective
Evolution of Median Molecules},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1079--1087},
year = {2004},
url = {https://doi.org/10.1021/ci034290p},
doi = {10.1021/CI034290P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrownMGG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BruggemannSLC04,
author = {Rainer Br{\"{u}}ggemann and
Peter B. S{\o}rensen and
Dorte B. Lerche and
Lars Carlsen},
title = {Estimation of Averaged Ranks by a Local Partial Order Model},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {618--625},
year = {2004},
url = {https://doi.org/10.1021/ci034214m},
doi = {10.1021/CI034214M},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BruggemannSLC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrunoCKLMPSTCHO04,
author = {Ian J. Bruno and
Jason C. Cole and
Magnus Kessler and
Jie Luo and
W. D. Sam Motherwell and
Lucy H. Purkis and
Barry R. Smith and
Robin Taylor and
Richard I. Cooper and
Stephanie E. Harris and
A. Guy Orpen},
title = {Retrieval of Crystallographically-Derived Molecular Geometry Information},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2133--2144},
year = {2004},
url = {https://doi.org/10.1021/ci049780b},
doi = {10.1021/CI049780B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrunoCKLMPSTCHO04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ByvatovS04,
author = {Evgeny Byvatov and
Gisbert Schneider},
title = {SVM-Based Feature Selection for Characterization of Focused Compound
Collections},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {993--999},
year = {2004},
url = {https://doi.org/10.1021/ci0342876},
doi = {10.1021/CI0342876},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ByvatovS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BywaterPRH04,
author = {Robert P. Bywater and
Thomas A. Poulsen and
Peter R{\o}gen and
Poul G. Hjorth},
title = {De Novo Generation of Molecular Structures Using Optimization To Select
Graphs on a Given Lattice},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {856--861},
year = {2004},
url = {https://doi.org/10.1021/ci0342369},
doi = {10.1021/CI0342369},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BywaterPRH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaoL04,
author = {Chenzhong Cao and
Li Liu},
title = {Topological Steric Effect Index and Its Application},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {678--687},
year = {2004},
url = {https://doi.org/10.1021/ci034266b},
doi = {10.1021/CI034266B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CaoL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Carmack04,
author = {Marvin Carmack},
title = {Chirality of the Disulfide in the Prion Proteins},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {286--288},
year = {2004},
url = {https://doi.org/10.1021/ci020073x},
doi = {10.1021/CI020073X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Carmack04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CawseBH04,
author = {James N. Cawse and
Manfred Baerns and
Martin Holena},
title = {Efficient Discovery of Nonlinear Dependencies in a Combinatorial Catalyst
Data Set},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {143--146},
year = {2004},
url = {https://doi.org/10.1021/ci034171\%2B},
doi = {10.1021/CI034171\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CawseBH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChaeYS04,
author = {Chong Hak Chae and
Sung{-}Eun Yoo and
Whanchul Shin},
title = {Novel Receptor Surface Approach for 3D-QSAR: The Weighted Probe Interaction
Energy Method},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1774--1787},
year = {2004},
url = {https://doi.org/10.1021/ci0498721},
doi = {10.1021/CI0498721},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChaeYS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenHG04,
author = {Wei Chen and
Jing Huang and
Michael K. Gilson},
title = {Identification of Symmetries in Molecules and Complexes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1301--1313},
year = {2004},
url = {https://doi.org/10.1021/ci049966a},
doi = {10.1021/CI049966A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenHG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChengLGQ04,
author = {Yizong Cheng and
Anping Liu and
Yuping Guo and
Xiaoyang Qi},
title = {Computational Models for the Helix Tilt Angle},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1952--1960},
year = {2004},
url = {https://doi.org/10.1021/ci049859g},
doi = {10.1021/CI049859G},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChengLGQ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChiuS04,
author = {Ting{-}Lan Chiu and
Sung{-}Sau So},
title = {Development of Neural Network {QSPR} Models for Hansch Substituent
Constants. 1. Method and Validations},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {147--153},
year = {2004},
url = {https://doi.org/10.1021/ci030293q},
doi = {10.1021/CI030293Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChiuS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChiuS04a,
author = {Ting{-}Lan Chiu and
Sung{-}Sau So},
title = {Development of Neural Network {QSPR} Models for Hansch Substituent
Constants. 2. Applications in {QSAR} Studies of {HIV-1} Reverse Transcriptase
and Dihydrofolate Reductase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {154--160},
year = {2004},
url = {https://doi.org/10.1021/ci030294i},
doi = {10.1021/CI030294I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChiuS04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DaszykowskiWXDJHKLVJM04,
author = {Michael Daszykowski and
Beata Walczak and
Qing{-}S. Xu and
Frederik F. D. Daeyaert and
Marc R. de Jonge and
Jan Heeres and
Lucien M. H. Koymans and
Paul J. Lewi and
H. Maarten Vinkers and
Paul A. J. Janssen and
Desire L. Massart},
title = {Classification and Regression Trees-Studies of {HIV} Reverse Transcriptase
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {716--726},
year = {2004},
url = {https://doi.org/10.1021/ci034170h},
doi = {10.1021/CI034170H},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DaszykowskiWXDJHKLVJM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DatarDC04,
author = {Prasanna A. Datar and
Prashant V. Desai and
Evans C. Coutinho},
title = {A 3D-QSAR of Angiotensin {II} {(AT1)} Receptor Antagonists Based on
Receptor Surface Analysis},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {210--220},
year = {2004},
url = {https://doi.org/10.1021/ci0341520},
doi = {10.1021/CI0341520},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DatarDC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DeLisleD04,
author = {Robert Kirk DeLisle and
Steven L. Dixon},
title = {Induction of Decision Trees via Evolutionary Programming},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {862--870},
year = {2004},
url = {https://doi.org/10.1021/ci034188s},
doi = {10.1021/CI034188S},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DeLisleD04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DeandaS04,
author = {Felix Deanda and
Eugene L. Stewart},
title = {Application of the PharmPrint Methodology to Two Protein Kinases},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1803--1809},
year = {2004},
url = {https://doi.org/10.1021/ci0498968},
doi = {10.1021/CI0498968},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DeandaS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Delaney04,
author = {John S. Delaney},
title = {{ESOL:} Estimating Aqueous Solubility Directly from Molecular Structure},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1000--1005},
year = {2004},
url = {https://doi.org/10.1021/ci034243x},
doi = {10.1021/CI034243X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Delaney04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DelgadoAMJ04,
author = {Eduardo J. Delgado and
Joel B. Alderete and
Adelio R. Matamala and
Gonzalo A. Ja{\~{n}}a},
title = {On the Aggregation State and {QSPR} Models. The Solubility of Herbicides
as a Case Study},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {958--963},
year = {2004},
url = {https://doi.org/10.1021/ci034274s},
doi = {10.1021/CI034274S},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DelgadoAMJ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DengBE04,
author = {Wei Deng and
Curt M. Breneman and
Mark J. Embrechts},
title = {Predicting Protein-Ligand Binding Affinities Using Novel Geometrical
Descriptors and Machine-Learning Methods},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {699--703},
year = {2004},
url = {https://doi.org/10.1021/ci034246\%2B},
doi = {10.1021/CI034246\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DengBE04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DezaDF04,
author = {Michel Deza and
Mathieu Dutour and
Patrick W. Fowler},
title = {Zigzags, Railroads, and Knots in Fullerenes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1282--1293},
year = {2004},
url = {https://doi.org/10.1021/ci049955h},
doi = {10.1021/CI049955H},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DezaDF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Dias04,
author = {Jerry Ray Dias},
title = {The Most Stable Class of Benzenoid Hydrocarbons-New Topological Correlations
of Strain-Free Total Resonant Sextet Benzenoids},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1210--1220},
year = {2004},
url = {https://doi.org/10.1021/ci049910g},
doi = {10.1021/CI049910G},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Dias04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DobesKMD04,
author = {Petr Dobes and
Jan Kmun{\'{\i}}cek and
Vladim{\'{\i}}r Mikes and
Jir{\'{\i}} Damborsk{\'{y}}},
title = {Binding of Fatty Acids to beta-Cryptogein: Quantitative Structure-Activity
Relationships and Design of Selective Protein Mutants},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2126--2132},
year = {2004},
url = {https://doi.org/10.1021/ci049832x},
doi = {10.1021/CI049832X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DobesKMD04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DubcekTOEB04,
author = {Pavo Dubcek and
Aleksandra Turkovic and
Zorica Crnjak Orel and
Bozidar Etlinger and
Sigrid Bernstorff},
title = {Synchrotron Light Scattering on Nanostructured V/Ce Oxide Films Intercalated
with Li\({}^{\mbox{+}}\) Ions},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {290--295},
year = {2004},
url = {https://doi.org/10.1021/ci030419j},
doi = {10.1021/CI030419J},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DubcekTOEB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DucaBBCF04,
author = {Dario Duca and
Giuseppe Bifulco and
Giampaolo Barone and
Agostino Casapullo and
Alberta Fontana},
title = {\emph{SCSA} Code: Applications on the Cyclopeptide Renieramide},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1024--1030},
year = {2004},
url = {https://doi.org/10.1021/ci034258v},
doi = {10.1021/CI034258V},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DucaBBCF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EhresmannGAC04,
author = {Bernd Ehresmann and
Marcel J. de Groot and
Alexander Alex and
Timothy Clark},
title = {New Molecular Descriptors Based on Local Properties at the Molecular
Surface and a Boiling-Point Model Derived from Them},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {658--668},
year = {2004},
url = {https://doi.org/10.1021/ci034215e},
doi = {10.1021/CI034215E},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EhresmannGAC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ElyashbergBWMMM04,
author = {Mikhail E. Elyashberg and
Kirill A. Blinov and
Antony J. Williams and
Sergey G. Molodtsov and
Gary E. Martin and
Eduard R. Martirosian},
title = {\emph{Structure Elucidator: }A Versatile Expert System for Molecular
Structure Elucidation from 1D and 2D {NMR} Data and Molecular Fragments},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {771--792},
year = {2004},
url = {https://doi.org/10.1021/ci0341060},
doi = {10.1021/CI0341060},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ElyashbergBWMMM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Estrada04,
author = {Ernesto Estrada},
title = {A Protein Folding Degree Measure and Its Dependence on Crystal Packing,
Protein Size, Secondary Structure, and Domain Structural Class},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1238--1250},
year = {2004},
url = {https://doi.org/10.1021/ci034278x},
doi = {10.1021/CI034278X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Estrada04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EstradaPG04,
author = {Ernesto Estrada and
Grace Patlewicz and
Yaquelin Gutierrez},
title = {From Knowledge Generation to Knowledge Archive. {A} General Strategy
Using {TOPS-MODE} with {DEREK} To Formulate New Alerts for Skin Sensitization},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {688--698},
year = {2004},
url = {https://doi.org/10.1021/ci0342425},
doi = {10.1021/CI0342425},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EstradaPG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FallerRWHXHPDT04,
author = {Daniel Faller and
Thomas Reinheckel and
Daniel Wenzler and
Sascha Hagemann and
Ke Xiao and
Josef Honerkamp and
Christoph Peters and
Thomas Dandekar and
Jens Timmer},
title = {An Open Source Protein Gel Documentation System for Proteome Analyses},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {168--169},
year = {2004},
url = {https://doi.org/10.1021/ci034174m},
doi = {10.1021/CI034174M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FallerRWHXHPDT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FangSZW04,
author = {Xueliang Fang and
Lei Shao and
Hui Zhang and
Shaomeng Wang},
title = {Web-Based Tools for Mining the {NCI} Databases for Anticancer Drug
Discovery},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {249--257},
year = {2004},
url = {https://doi.org/10.1021/ci034209i},
doi = {10.1021/CI034209I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FangSZW04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FangYL04,
author = {Kai{-}Tai Fang and
Hong Yin and
Yi{-}Zeng Liang},
title = {New Approach by Kriging Models to Problems in {QSAR}},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2106--2113},
year = {2004},
url = {https://doi.org/10.1021/ci049798m},
doi = {10.1021/CI049798M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FangYL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FaulonCC04,
author = {Jean{-}Loup Faulon and
Michael J. Collins and
Robert D. Carr},
title = {The Signature Molecular Descriptor. 4. Canonizing Molecules Using
Extended Valence Sequences},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {427--436},
year = {2004},
url = {https://doi.org/10.1021/ci0341823},
doi = {10.1021/CI0341823},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FaulonCC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FernandesKG04,
author = {Miguel X. Fernandes and
Visvaldas Kairys and
Michael K. Gilson},
title = {Comparing Ligand Interactions with Multiple Receptors via Serial Docking},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1961--1970},
year = {2004},
url = {https://doi.org/10.1021/ci049803m},
doi = {10.1021/CI049803M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FernandesKG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FrickerGR04,
author = {Patrick C. Fricker and
Marcus Gastreich and
Matthias Rarey},
title = {Automated Drawing of Structural Molecular Formulas under Constraints},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1065--1078},
year = {2004},
url = {https://doi.org/10.1021/ci049958u},
doi = {10.1021/CI049958U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FrickerGR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FriedHPSS04,
author = {Claudia Fried and
Wim Hordijk and
Sonja J. Prohaska and
Claus R. Stadler and
Peter F. Stadler},
title = {The Footprint Sorting Problem},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {332--338},
year = {2004},
url = {https://doi.org/10.1021/ci030411\%2B},
doi = {10.1021/CI030411\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FriedHPSS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FujishimaT04,
author = {Satoshi Fujishima and
Yoshimasa Takahashi},
title = {Classification of Dopamine Antagonists Using TFS-Based Artificial
Neural Network},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1006--1009},
year = {2004},
url = {https://doi.org/10.1021/ci030035t},
doi = {10.1021/CI030035T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FujishimaT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Fujita04,
author = {Shinsaku Fujita},
title = {Group-Theoretical Discussion on the \emph{E}/\emph{Z}-Nomenclature
for Ethylene Derivatives. Discrimination between \emph{RS}-Stereoisomeric
Groups and Stereoisomeric Groups},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1719--1726},
year = {2004},
url = {https://doi.org/10.1021/ci040103r},
doi = {10.1021/CI040103R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Fujita04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GarciaRG04,
author = {Gonzalo Cerruela Garc{\'{\i}}a and
Irene Luque Ruiz and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {Step-by-Step Calculation of All Maximum Common Substructures through
a Constraint Satisfaction Based Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {30--41},
year = {2004},
url = {https://doi.org/10.1021/ci034167y},
doi = {10.1021/CI034167Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GarciaRG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GarciaRG04a,
author = {Gonzalo Cerruela Garc{\'{\i}}a and
Irene Luque Ruiz and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {Representation of the Molecular Topology of Cyclical Structures by
Means of Cycle Graphs. 1. Extraction of Topological Properties},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {447--461},
year = {2004},
url = {https://doi.org/10.1021/ci034256a},
doi = {10.1021/CI034256A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GarciaRG04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GiniCKB04,
author = {Giuseppina C. Gini and
Marian Viorel Craciun and
Christoph K{\"{o}}nig and
Emilio Benfenati},
title = {Combining Unsupervised and Supervised Artificial Neural Networks to
PredictAquatic Toxicity},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1897--1902},
year = {2004},
url = {https://doi.org/10.1021/ci0401219},
doi = {10.1021/CI0401219},
timestamp = {Wed, 17 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GiniCKB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GiordanettoCCTVSK04,
author = {Fabrizio Giordanetto and
Simona Cotesta and
Cornel Catana and
Jean{-}Yves Trosset and
Anna Vulpetti and
Pieter F. W. Stouten and
Romano T. Kroemer},
title = {Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain
Entropy Terms},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {882--893},
year = {2004},
url = {https://doi.org/10.1021/ci0499626},
doi = {10.1021/CI0499626},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GiordanettoCCTVSK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GobbiFIWLPBH04,
author = {Alberto Gobbi and
Sandra Funeriu and
John Ioannou and
Jinyi Wang and
Man{-}Ling Lee and
Chris Palmer and
Bob Bamford and
Robin Hewitt},
title = {Process-Driven Information Management System at a Biotech Company:
Concept and Implementation},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {964--975},
year = {2004},
url = {https://doi.org/10.1021/ci034269o},
doi = {10.1021/CI034269O},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GobbiFIWLPBH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GoddenFXSB04,
author = {Jeffrey W. Godden and
John R. Furr and
Ling Xue and
Florence L. Stahura and
J{\"{u}}rgen Bajorath},
title = {Molecular Similarity Analysis and Virtual Screening by Mapping of
Consensus Positions in Binary-Transformed Chemical Descriptor Spaces
with Variable Dimensionality},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {21--29},
year = {2004},
url = {https://doi.org/10.1021/ci0302963},
doi = {10.1021/CI0302963},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GoddenFXSB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GrahamMS04,
author = {Daniel J. Graham and
Christopher Malarkey and
Matthew V. Schulmerich},
title = {Information Content in Organic Molecules: Quantification and Statistical
Structure via Brownian Processing},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1601--1611},
year = {2004},
url = {https://doi.org/10.1021/ci0400213},
doi = {10.1021/CI0400213},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GrahamMS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GrahamS04,
author = {Daniel J. Graham and
Matthew V. Schulmerich},
title = {Information Content in Organic Molecules: Reaction Pathway Analysis
via Brownian Processing},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1612--1622},
year = {2004},
url = {https://doi.org/10.1021/ci040022v},
doi = {10.1021/CI040022V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GrahamS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GramaticaPP04,
author = {Paola Gramatica and
Pamela Pilutti and
Ester Papa},
title = {Validated {QSAR} Prediction of {OH} Tropospheric Degradation of VOCs:
Splitting into Training-Test Sets and Consensus Modeling},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1794--1802},
year = {2004},
url = {https://doi.org/10.1021/ci049923u},
doi = {10.1021/CI049923U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GramaticaPP04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GroseljZRDGM04,
author = {Neva Groselj and
Jure Zupan and
Silvia L. Reich and
Laura Dawidowski and
Dar{\'{\i}}o Gomez and
Jorge F. Magallanes},
title = {2D Mapping by Kohonen Networks of the Air Quality Data From a Large
City},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {339--346},
year = {2004},
url = {https://doi.org/10.1021/ci030418r},
doi = {10.1021/CI030418R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GroseljZRDGM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuhaJ04,
author = {Rajarshi Guha and
Peter C. Jurs},
title = {Development of {QSAR} Models To Predict and Interpret the Biological
Activity of Artemisinin Analogues},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1440--1449},
year = {2004},
url = {https://doi.org/10.1021/ci0499469},
doi = {10.1021/CI0499469},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuhaJ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuhaJ04a,
author = {Rajarshi Guha and
Peter C. Jurs},
title = {Development of Linear, Ensemble, and Nonlinear Models for the Prediction
and Interpretation of the Biological Activity of a Set of {PDGFR}
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2179--2189},
year = {2004},
url = {https://doi.org/10.1021/ci049849f},
doi = {10.1021/CI049849F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuhaJ04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GutmanVGR04,
author = {Ivan Gutman and
Damir Vukicevic and
Ante Graovac and
Milan Randic},
title = {Algebraic Kekul{\'{e}} Structures of Benzenoid Hydrocarbons},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {296--299},
year = {2004},
url = {https://doi.org/10.1021/ci030417z},
doi = {10.1021/CI030417Z},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GutmanVGR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HanS04,
author = {Yongquan Han and
Christoph Steinbeck},
title = {Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure
Elucidation},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {489--498},
year = {2004},
url = {https://doi.org/10.1021/ci034132y},
doi = {10.1021/CI034132Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HanS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HarperBPHG04,
author = {Gavin Harper and
Gianpaolo Bravi and
Stephen D. Pickett and
Jameed Hussain and
Darren V. S. Green},
title = {The Reduced Graph Descriptor in Virtual Screening and Data-Driven
Clustering of High-Throughput Screening Data},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2145--2156},
year = {2004},
url = {https://doi.org/10.1021/ci049860f},
doi = {10.1021/CI049860F},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HarperBPHG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Hawkins04,
author = {Douglas M. Hawkins},
title = {The Problem of Overfitting},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {1--12},
year = {2004},
url = {https://doi.org/10.1021/ci0342472},
doi = {10.1021/CI0342472},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Hawkins04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HelmaCKR04,
author = {Christoph Helma and
Tobias Cramer and
Stefan Kramer and
Luc De Raedt},
title = {Data Mining and Machine Learning Techniques for the Identification
of Mutagenicity Inducing Substructures and Structure Activity Relationships
of Noncongeneric Compounds},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1402--1411},
year = {2004},
url = {https://doi.org/10.1021/ci034254q},
doi = {10.1021/CI034254Q},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HelmaCKR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HertWWAAJS04,
author = {J{\'{e}}r{\^{o}}me Hert and
Peter Willett and
David J. Wilton and
Pierre Acklin and
Kamal Azzaoui and
Edgar Jacoby and
Ansgar Schuffenhauer},
title = {Comparison of Fingerprint-Based Methods for Virtual Screening Using
Multiple Bioactive Reference Structures},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1177--1185},
year = {2004},
url = {https://doi.org/10.1021/ci034231b},
doi = {10.1021/CI034231B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HertWWAAJS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Hervas-MartinezSSO04,
author = {C{\'{e}}sar Herv{\'{a}}s{-}Mart{\'{\i}}nez and
Manuel Silva and
Juan Manuel Serrano and
Eva Orejuela},
title = {Heuristic Extraction of Rules in Pruned Artificial Neural Networks
Models Used for Quantifying Highly Overlapping Chromatographic Peaks},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1576--1584},
year = {2004},
url = {https://doi.org/10.1021/ci049948t},
doi = {10.1021/CI049948T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Hervas-MartinezSSO04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HofbauerLA04,
author = {Christian Hofbauer and
Hans Lohninger and
Andr{\'{a}}s Asz{\'{o}}di},
title = {{SURFCOMP:} {A} Novel Graph-Based Approach to Molecular Surface Comparison},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {837--847},
year = {2004},
url = {https://doi.org/10.1021/ci0342371},
doi = {10.1021/CI0342371},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HofbauerLA04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HollidayRWCMLM04,
author = {John D. Holliday and
Sarah L. Rodgers and
Peter Willett and
Min{-}You Chen and
Mahdi Mahfouf and
Kevin Lawson and
Graham Mullier},
title = {Clustering Files of Chemical Structures Using the Fuzzy \emph{k}-Means
Clustering Method},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {894--902},
year = {2004},
url = {https://doi.org/10.1021/ci0342674},
doi = {10.1021/CI0342674},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HollidayRWCMLM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HouX04,
author = {Tingjun Hou and
Xiaojie Xu},
title = {{ADME} Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier
Partitioning Using Simple Molecular Descriptors {[J.} Chem. Inf. Comput.
Sci. 43, 2137-2152 {(2003)]}},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {766--770},
year = {2004},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HouX04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HouX04a,
author = {Tingjun Hou and
Xiaojie Xu},
title = {{ADME} Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient
by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible
Surface Areas {[J.} Chem. Inf. Comput. Sci. 1058-1067(2003)]},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1516},
year = {2004},
url = {https://doi.org/10.1021/ci040024f},
doi = {10.1021/CI040024F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HouX04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HouXZX04,
author = {Tingjun Hou and
Ke Xia and
Wei Zhang and
Xiaojie Xu},
title = {{ADME} Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility
Based on Atom Contribution Approach},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {266--275},
year = {2004},
url = {https://doi.org/10.1021/ci034184n},
doi = {10.1021/CI034184N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HouXZX04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HouZXQX04,
author = {Tingjun Hou and
Wei Zhang and
Ke Xia and
Xuebin Qiao and
Xiaojie Xu},
title = {{ADME} Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation
with Simple Molecular Properties},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1585--1600},
year = {2004},
url = {https://doi.org/10.1021/ci049884m},
doi = {10.1021/CI049884M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HouZXQX04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuLPYF04,
author = {Qian{-}Nan Hu and
Yi{-}Zeng Liang and
Xiao{-}Ling Peng and
Hong Yin and
Kai{-}Tai Fang},
title = {Structural Interpretation of a Topological Index. 1. External Factor
Variable Connectivity Index {(EFVCI)}},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {437--446},
year = {2004},
url = {https://doi.org/10.1021/ci034225f},
doi = {10.1021/CI034225F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuLPYF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuLYPF04,
author = {Qian{-}Nan Hu and
Yi{-}Zeng Liang and
Hong Yin and
Xiao{-}Ling Peng and
Kai{-}Tai Fang},
title = {Structural Interpretation of the Topological Index. 2. The Molecular
Connectivity Index, the Kappa Index, and the Atom-type E-State Index},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1193--1201},
year = {2004},
url = {https://doi.org/10.1021/ci049973z},
doi = {10.1021/CI049973Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuLYPF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuddlestonWBTCR04,
author = {Jonathan G. Huddleston and
Heather D. Willauer and
Marcel T. Burney and
Lakeshia J. Tate and
Ashley D. Carruth and
Robin D. Rogers},
title = {Comparison of an Empirical and a Theoretical Linear Solvation Energy
Relationship Applied to the Characterization of Solute Distribution
in a Poly(ethylene) Glycol-Salt Aqueous Biphasic System},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {549--558},
year = {2004},
url = {https://doi.org/10.1021/ci034085\%2B},
doi = {10.1021/CI034085\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuddlestonWBTCR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuetzKWM04,
author = {Philippe Huetz and
Ezatul Ezleen Kamarulzaman and
Habibah A. Wahab and
Janez Mavri},
title = {Chemical Reactivity as a Tool To Study Carcinogenicity: Reaction between
Estradiol and Estrone 3, 4-Quinones Ultimate Carcinogens and Guanine},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {310--314},
year = {2004},
url = {https://doi.org/10.1021/ci030424n},
doi = {10.1021/CI030424N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuetzKWM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IvanciucK04,
author = {Teodora Ivanciuc and
Douglas J. Klein},
title = {Parameter-Free Structure-Property Correlation via Progressive Reaction
Posets for Substituted Benzenes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {610--617},
year = {2004},
url = {https://doi.org/10.1021/ci030037d},
doi = {10.1021/CI030037D},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IvanciucK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Ivanov04,
author = {Julian M. Ivanov},
title = {Molecular Symmetry Perception},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {596--600},
year = {2004},
url = {https://doi.org/10.1021/ci0341868},
doi = {10.1021/CI0341868},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Ivanov04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Jalali-HeraviK04,
author = {Mehdi Jalali{-}Heravi and
Anahita Kyani},
title = {Use of Computer-Assisted Methods for the Modeling of the Retention
Time of a Variety of Volatile Organic Compounds: {A} {PCA-MLR-ANN}
Approach},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1328--1335},
year = {2004},
url = {https://doi.org/10.1021/ci0342270},
doi = {10.1021/CI0342270},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Jalali-HeraviK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JanezicG04,
author = {Dusanka Janezic and
Ante Graovac},
title = {The Eighteenth International Course {\&} Conference on the Interfaces
among Mathematics, Chemistry {\&} Computer Sciences June 23-28,
2003 Dubrovnik, Croatia},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {289},
year = {2004},
url = {https://doi.org/10.1021/ci030428s},
doi = {10.1021/CI030428S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JanezicG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JilekC04,
author = {Robert J. Jilek and
Richard D. Cramer},
title = {Topomers: {A} Validated Protocol for Their Self-Consistent Generation},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1221--1227},
year = {2004},
url = {https://doi.org/10.1021/ci049961d},
doi = {10.1021/CI049961D},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JilekC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JoverBS04,
author = {Jes{\'{u}}s Jover and
Ram{\'{o}}n Bosque and
Joaquim Sales},
title = {Determination of Abraham Solute Parameters from Molecular Structure},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1098--1106},
year = {2004},
url = {https://doi.org/10.1021/ci049943w},
doi = {10.1021/CI049943W},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JoverBS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JoverBS04a,
author = {Jes{\'{u}}s Jover and
Ram{\'{o}}n Bosque and
Joaquim Sales},
title = {Determination of Lithium Cation Basicity from Molecular Structure},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1727--1736},
year = {2004},
url = {https://doi.org/10.1021/ci0498362},
doi = {10.1021/CI0498362},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JoverBS04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KatritzkyFYKSSV04,
author = {Alan R. Katritzky and
Dan C. Fara and
Hongfang Yang and
Mati Karelson and
Takahiro Suzuki and
Vitaly P. Solov'ev and
Alexandre Varnek},
title = {Quantitative Structure-Property Relationship Modeling of \emph{beta}-Cyclodextrin
Complexation Free Energies},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {529--541},
year = {2004},
url = {https://doi.org/10.1021/ci034190j},
doi = {10.1021/CI034190J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KatritzkyFYKSSV04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KatritzkyTKFOOHR04,
author = {Alan R. Katritzky and
Kaido T{\"{a}}mm and
Minati Kuanar and
Dan C. Fara and
Alexander A. Oliferenko and
Polina V. Oliferenko and
Jonathan G. Huddleston and
Robin D. Rogers},
title = {Aqueous Biphasic Systems. Partitioning of Organic Molecules: {A} {QSPR}
Treatment},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {136--142},
year = {2004},
url = {https://doi.org/10.1021/ci034194o},
doi = {10.1021/CI034194O},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KatritzkyTKFOOHR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KellyM04,
author = {Matthew D. Kelly and
Ricardo L. Mancera},
title = {Expanded Interaction Fingerprint Method for Analyzing Ligand Binding
Modes in Docking and Structure-Based Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1942--1951},
year = {2004},
url = {https://doi.org/10.1021/ci049870g},
doi = {10.1021/CI049870G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KellyM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KleinKE04,
author = {Christian Th. Klein and
Dominik Kaiser and
Gerhard F. Ecker},
title = {Topological Distance Based 3D Descriptors for Use in {QSAR} and Diversity
Analysis},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {200--209},
year = {2004},
url = {https://doi.org/10.1021/ci0256236},
doi = {10.1021/CI0256236},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KleinKE04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KleinPRT04,
author = {Douglas J. Klein and
Jos{\'{e}} Luis Palacios and
Milan Randic and
Nenad Trinajstic},
title = {Random Walks and Chemical Graph Theory},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1521--1525},
year = {2004},
url = {https://doi.org/10.1021/ci040100e},
doi = {10.1021/CI040100E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KleinPRT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KlonGD04,
author = {Anthony E. Klon and
Meir Glick and
John W. Davies},
title = {Application of Machine Learning To Improve the Results of High-Throughput
Docking Against the {HIV-1} Protease},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2216--2224},
year = {2004},
url = {https://doi.org/10.1021/ci0497861},
doi = {10.1021/CI0497861},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KlonGD04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KlopmanCZIS04,
author = {Gilles Klopman and
Suman K. Chakravarti and
Hao Zhu and
Julian M. Ivanov and
Roustem D. Saiakhov},
title = {{ESP:} {A} Method To Predict Toxicity and Pharmacological Properties
of Chemicals Using Multiple {MCASE} Databases},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {704--715},
year = {2004},
url = {https://doi.org/10.1021/ci030298n},
doi = {10.1021/CI030298N},
timestamp = {Fri, 10 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KlopmanCZIS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorffS04,
author = {Modest von Korff and
Matthias Steger},
title = {GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular
Ligands},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1137--1147},
year = {2004},
url = {https://doi.org/10.1021/ci0303013},
doi = {10.1021/CI0303013},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KorffS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KovatchevaGOXZWBT04,
author = {Assia Kovatcheva and
Alexander Golbraikh and
Scott Oloff and
Yun{-}De Xiao and
Weifan Zheng and
Peter Wolschann and
Gerhard Buchbauer and
Alexander Tropsha},
title = {Combinatorial {QSAR} of Ambergris Fragrance Compounds},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {582--595},
year = {2004},
url = {https://doi.org/10.1021/ci034203t},
doi = {10.1021/CI034203T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KovatchevaGOXZWBT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KroemerVMRTGCMKS04,
author = {Romano T. Kroemer and
Anna Vulpetti and
Joseph J. McDonald and
Douglas C. Rohrer and
Jean{-}Yves Trosset and
Fabrizio Giordanetto and
Simona Cotesta and
Colin McMartin and
Mats Kihl{\'{e}}n and
Pieter F. W. Stouten},
title = {Assessment of Docking Poses: Interactions-Based Accuracy Classification
{(IBAC)} versus Crystal Structure Deviations},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {871--881},
year = {2004},
url = {https://doi.org/10.1021/ci049970m},
doi = {10.1021/CI049970M},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KroemerVMRTGCMKS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrovatL04,
author = {Eva M. Krovat and
Thierry Langer},
title = {Impact of Scoring Functions on Enrichment in Docking-Based Virtual
Screening: An Application Study on Renin Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1123--1129},
year = {2004},
url = {https://doi.org/10.1021/ci0342728},
doi = {10.1021/CI0342728},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrovatL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrygowskiSZ04,
author = {Tadeusz Marek Krygowski and
Halina Szatylowicz and
Joanna E. Zachara},
title = {How H-Bonding Affects Aromaticity of the Ring in Variously Substituted
Phenol Complexes with Bases. 4. Molecular Geometry as a Source of
Chemical Information},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2077--2082},
year = {2004},
url = {https://doi.org/10.1021/ci049817s},
doi = {10.1021/CI049817S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrygowskiSZ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LamarchePH04,
author = {Olivier Lamarche and
James A. Platts and
Anne Hersey},
title = {Theoretical Prediction of Partition Coefficients via Molecular Electrostatic
and Electronic Properties},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {848--855},
year = {2004},
url = {https://doi.org/10.1021/ci034276c},
doi = {10.1021/CI034276C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LamarchePH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Laszlo04,
author = {Istv{\'{a}}n L{\'{a}}szl{\'{o}}},
title = {The Electronic Structure of Nonpolyhex Carbon Nanotubes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {315--322},
year = {2004},
url = {https://doi.org/10.1021/ci030413u},
doi = {10.1021/CI030413U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Laszlo04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LatyshevaH04,
author = {Varvara A. Latysheva and
Ray Hefferlin},
title = {Periodic Systems of Molecules as Elements of Shchukarev's "Supermatrix",
i.e. the Chemical Element Periodic System},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1202--1209},
year = {2004},
url = {https://doi.org/10.1021/ci034279p},
doi = {10.1021/CI034279P},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LatyshevaH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LavineDW04,
author = {Barry K. Lavine and
Charles E. Davidson and
David J. Westover},
title = {Spectral Pattern Recognition Using Self-Organizing {MAPS}},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1056--1064},
year = {2004},
url = {https://doi.org/10.1021/ci030039y},
doi = {10.1021/CI030039Y},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LavineDW04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LepailleurBLDLCLDVR04,
author = {Alban Lepailleur and
Ronan Bureau and
St{\'{e}}phane Lema{\^{\i}}tre and
Fran{\c{c}}ois Dauphin and
Jean{-}Charles Lancelot and
Vincent Contesse and
S{\'{e}}bastien Lenglet and
Catherine Delarue and
Hubert Vaudry and
Sylvain Rault},
title = {Molecular Design Based on 3D Pharmacophores. Applications to 5-HT\({}_{\mbox{7}}\)
Receptors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1148--1152},
year = {2004},
url = {https://doi.org/10.1021/ci030036l},
doi = {10.1021/CI030036L},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LepailleurBLDLCLDVR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeysAM04,
author = {Frederik E. Leys and
Claudio Amovilli and
Norman H. March},
title = {Topology, Connectivity, and Electronic Structure of \emph{C} and \emph{B}
Cages and the Corresponding Nanotubes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {122--135},
year = {2004},
url = {https://doi.org/10.1021/ci0200624},
doi = {10.1021/CI0200624},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LeysAM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiHX04,
author = {Xinhua Li and
Maolin Hu and
Hongping Xiao},
title = {A Novel Definition of the Overall Hyper-Wiener Index for Unsaturated
Hydrocarbons},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {508--514},
year = {2004},
url = {https://doi.org/10.1021/ci025541h},
doi = {10.1021/CI025541H},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiHX04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiWSO04,
author = {Zhenjiang Li and
Honggui Wan and
Yuhu Shi and
Pingkai Ouyang},
title = {Personal Experience with Four Kinds of Chemical Structure Drawing
Software: Review on ChemDraw, ChemWindow, ISIS/Draw, and ChemSketch},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1886--1890},
year = {2004},
url = {https://doi.org/10.1021/ci049794h},
doi = {10.1021/CI049794H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiWSO04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiYSYLC04,
author = {Guo{-}Zheng Li and
Jie Yang and
Haifeng Song and
Shang{-}Sheng Yang and
Wen{-}Cong Lu and
Nian{-}yi Chen},
title = {Semiempirical Quantum Chemical Method and Artificial Neural Networks
Applied for lambda\({}_{\mbox{m}}\)\({}_{\mbox{ax}}\) Computation
of Some Azo Dyes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2047--2050},
year = {2004},
url = {https://doi.org/10.1021/ci049941b},
doi = {10.1021/CI049941B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiYSYLC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiaoW04,
author = {Bo Liao and
Tian{-}Ming Wang},
title = {Analysis of Similarity/Dissimilarity of {DNA} Sequences Based on Nonoverlapping
Triplets of Nucleotide Bases},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1666--1670},
year = {2004},
url = {https://doi.org/10.1021/ci034271f},
doi = {10.1021/CI034271F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiaoW04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiaoXSZL04,
author = {Chenzhong Liao and
Aihua Xie and
Leming M. Shi and
Jiaju Zhou and
Xianping Lu},
title = {Eigenvalue Analysis of Peroxisome Proliferator-Activated Receptor
gamma Agonists},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {230--238},
year = {2004},
url = {https://doi.org/10.1021/ci034109c},
doi = {10.1021/CI034109C},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiaoXSZL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LijnenC04,
author = {Erwin Lijnen and
Arnout Ceulemans},
title = {Oriented 2-Cell Embeddings of a Graph and Their Symmetry Classification:
Generating Algorithms and Case Study of the M{\"{o}}bius-Kantor
Graph},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1552--1564},
year = {2004},
url = {https://doi.org/10.1021/ci049865c},
doi = {10.1021/CI049865C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LijnenC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinLT04,
author = {Thy{-}Hou Lin and
Huang{-}Te Li and
Keng{-}Chang Tsai},
title = {Implementing the Fisher's Discriminant Ratio in a \emph{k}-Means Clustering
Algorithm for Feature Selection and Data Set Trimming},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {76--87},
year = {2004},
url = {https://doi.org/10.1021/ci030295a},
doi = {10.1021/CI030295A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LinLT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinT04,
author = {Cheng{-}de Lin and
Peng Tang},
title = {Kekul{\'{e}} Count in Capped Zigzag Boron-Nitride Nanotubes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {13--20},
year = {2004},
url = {https://doi.org/10.1021/ci034239l},
doi = {10.1021/CI034239L},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LinT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Liu04,
author = {Ying Liu},
title = {A Comparative Study on Feature Selection Methods for Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1823--1828},
year = {2004},
url = {https://doi.org/10.1021/ci049875d},
doi = {10.1021/CI049875D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Liu04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Liu04a,
author = {Ying Liu},
title = {Active Learning with Support Vector Machine Applied to Gene Expression
Data for Cancer Classification},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1936--1941},
year = {2004},
url = {https://doi.org/10.1021/ci049810a},
doi = {10.1021/CI049810A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Liu04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuFLLG04,
author = {Lei Liu and
Yao Fu and
Rui Liu and
Rui{-}Qiong Li and
Qing{-}Xiang Guo},
title = {Hammett Equation and Generalized Pauling's Electronegativity Equation},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {652--657},
year = {2004},
url = {https://doi.org/10.1021/ci0342122},
doi = {10.1021/CI0342122},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuFLLG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuXZYLHF04,
author = {Huanxiang Liu and
C. X. Xue and
Ruisheng Zhang and
Xiaojun Yao and
Mancang Liu and
Zhide Hu and
Bo Tao Fan},
title = {Quantitative Prediction of log\emph{k} of Peptides in High-Performance
Liquid Chromatography Based on Molecular Descriptors by Using the
Heuristic Method and Support Vector Machine},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1979--1986},
year = {2004},
url = {https://doi.org/10.1021/ci049891a},
doi = {10.1021/CI049891A},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuXZYLHF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuZYLHF04,
author = {Huanxiang Liu and
Ruisheng Zhang and
Xiaojun Yao and
Mancang Liu and
Zhide Hu and
Bo Tao Fan},
title = {Prediction of the Isoelectric Point of an Amino Acid Based on {GA-PLS}
and SVMs},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {161--167},
year = {2004},
url = {https://doi.org/10.1021/ci034173u},
doi = {10.1021/CI034173U},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuZYLHF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LivshitsL04,
author = {A. M. Livshits and
Yurii E. Lozovik},
title = {Cut-and-Unfold Approach to Fullerene Enumeration},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1517--1520},
year = {2004},
url = {https://doi.org/10.1021/ci0342573},
doi = {10.1021/CI0342573},
timestamp = {Tue, 02 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LivshitsL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuLXQ04,
author = {Xiaoquan Lu and
Hongde Liu and
Zhonghua Xue and
Zhang Qiang},
title = {Maximum Spectrum of Continuous Wavelet Transform and Its Application
in Resolving an Overlapped Signal},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1228--1237},
year = {2004},
url = {https://doi.org/10.1021/ci0342977},
doi = {10.1021/CI0342977},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LuLXQ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuZ04,
author = {Aijun Lu and
Jiaju Zhou},
title = {Pseudoreceptor Models and 3D-QSAR for Imidazobenzodiazepines at GABA\({}_{\mbox{A}}\)/BzR
Subtypes alpha\emph{\({}_{\mbox{x}}\)}beta\({}_{\mbox{3}}\)gamma\({}_{\mbox{2}}\)
[\emph{x} = 1-3, 5, and 6] via Flexible Atom Receptor Model},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1130--1136},
year = {2004},
url = {https://doi.org/10.1021/ci034281g},
doi = {10.1021/CI034281G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LuZ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LudwigS04,
author = {Kai Ludwig and
Bernd Speiser},
title = {EChem++-An Object-Oriented Problem Solving Environment for Electrochemistry.
2. The Kinetic Facilities of Ecco-A Compiler for (Electro-)Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2051--2060},
year = {2004},
url = {https://doi.org/10.1021/ci0497814},
doi = {10.1021/CI0497814},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LudwigS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Lukovits04,
author = {Istv{\'{a}}n Lukovits},
title = {Resonance Energy in Graphite},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1565--1570},
year = {2004},
url = {https://doi.org/10.1021/ci049931a},
doi = {10.1021/CI049931A},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Lukovits04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LukovitsJ04,
author = {Istv{\'{a}}n Lukovits and
Dusanka Janezic},
title = {Enumeration of Conjugated Circuits in Nanotubes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {410--414},
year = {2004},
url = {https://doi.org/10.1021/ci034240k},
doi = {10.1021/CI034240K},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LukovitsJ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaS04,
author = {Chaoxiong Ma and
Xueguang Shao},
title = {Continuous Wavelet Transform Applied to Removing the Fluctuating Background
in Near-Infrared Spectra},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {907--911},
year = {2004},
url = {https://doi.org/10.1021/ci034211\%2B},
doi = {10.1021/CI034211\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MacchiaruloCMPEBP04,
author = {Antonio Macchiarulo and
Gabriele Costantino and
Mirco Meniconi and
Karin Pleban and
Gerhard F. Ecker and
Daniele Bellocchi and
Roberto Pellicciari},
title = {Insights into Phenylalanine Derivatives Recognition of {VLA-4} Integrin:
From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1829--1839},
year = {2004},
url = {https://doi.org/10.1021/ci049914l},
doi = {10.1021/CI049914L},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MacchiaruloCMPEBP04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Marrero-Ponce04,
author = {Yovani Marrero{-}Ponce},
title = {Linear Indices of the "Molecular Pseudograph's Atom Adjacency Matrix":
Definition, Significance-Interpretation, and Application to {QSAR}
Analysis of Flavone Derivatives as {HIV-1} Integrase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2010--2026},
year = {2004},
url = {https://doi.org/10.1021/ci049950k},
doi = {10.1021/CI049950K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Marrero-Ponce04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MazzatortaBLV04,
author = {Paolo Mazzatorta and
Emilio Benfenati and
Paola Lorenzini and
Marco Vighi},
title = {{QSAR} in Ecotoxicity: An Overview of Modern Classification Techniques},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {105--112},
year = {2004},
url = {https://doi.org/10.1021/ci034193w},
doi = {10.1021/CI034193W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MazzatortaBLV04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MelchorJ04,
author = {Santiago Melchor and
Jos{\'{e}} A. Dobado Jimez},
title = {CoNTub: An Algorithm for Connecting Two Arbitrary Carbon Nanotubes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1639--1646},
year = {2004},
url = {https://doi.org/10.1021/ci049857w},
doi = {10.1021/CI049857W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MelchorJ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MelvilleH04,
author = {James L. Melville and
Jonathan D. Hirst},
title = {On the Stability of CoMFA Models},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1294--1300},
year = {2004},
url = {https://doi.org/10.1021/ci049944o},
doi = {10.1021/CI049944O},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MelvilleH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Mendelsohn04,
author = {Loren D. Mendelsohn},
title = {ChemDraw 8 Ultra, Windows and Macintosh Versions},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2225--2226},
year = {2004},
url = {https://doi.org/10.1021/ci040123t},
doi = {10.1021/CI040123T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Mendelsohn04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MerkwirthMSRSL04,
author = {Christian Merkwirth and
Harald Mauser and
Tanja Schulz{-}Gasch and
Olivier Roche and
Martin Stahl and
Thomas Lengauer},
title = {Ensemble Methods for Classification in Cheminformatics},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1971--1978},
year = {2004},
url = {https://doi.org/10.1021/ci049850e},
doi = {10.1021/CI049850E},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MerkwirthMSRSL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MiklavcK04,
author = {Adolf Miklavc and
Darko Kocjan},
title = {Entropic Trapping Binding Mechanism: Its Likely Role in Receptor-Ligand
and Other Biochemical Systems},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {422--426},
year = {2004},
url = {https://doi.org/10.1021/ci0304223},
doi = {10.1021/CI0304223},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MiklavcK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MilicevicNT04,
author = {Ante Milicevic and
Sonja Nikolic and
Nenad Trinajstic},
title = {Coding and Ordering Kekul{\'{e}} Structures},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {415--421},
year = {2004},
url = {https://doi.org/10.1021/ci0304270},
doi = {10.1021/CI0304270},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MilicevicNT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MlinsekNKS04,
author = {Gregor Mlinsek and
Marjana Novic and
Miha Kotnik and
Tomaz Solmajer},
title = {Enzyme Binding Selectivity Prediction: alpha-Thrombin vs Trypsin Inhibition},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1872--1882},
year = {2004},
url = {https://doi.org/10.1021/ci0401017},
doi = {10.1021/CI0401017},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MlinsekNKS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MolinaDGRU04,
author = {Enrique Molina P{\'{e}}rez and
Humberto Gonz{\'{a}}lez D{\'{\i}}az and
Maykel P{\'{e}}rez Gonz{\'{a}}lez and
Elismary Rodr{\'{\i}}guez and
Eugenio Uriarte},
title = {Designing Antibacterial Compounds through a Topological Substructural
Approach},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {515--521},
year = {2004},
url = {https://doi.org/10.1021/ci0342019},
doi = {10.1021/CI0342019},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MolinaDGRU04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MolodtsovEBWMML04,
author = {Sergey G. Molodtsov and
Mikhail E. Elyashberg and
Kirill A. Blinov and
Antony J. Williams and
Eduard R. Martirosian and
Gary E. Martin and
Brent Lefebvre},
title = {Structure Elucidation from 2D {NMR} Spectra Using the \emph{StrucEluc}
Expert System: Detection and Removal of Contradictions in the Data},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1737--1751},
year = {2004},
url = {https://doi.org/10.1021/ci049956\%2B},
doi = {10.1021/CI049956\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MolodtsovEBWMML04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MorikawaNK04,
author = {Tetsuo Morikawa and
Susumu Narita and
Douglas J. Klein},
title = {Molecules-in-Molecule Estimation of the Extent of Localization of
Kekul{\'{e}}an Substructures in Polycyclic Aromatic Hydrocarbons},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1891--1896},
year = {2004},
url = {https://doi.org/10.1021/ci049894n},
doi = {10.1021/CI049894N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MorikawaNK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MorrillJMC04,
author = {Jason A. Morrill and
Robert E. Jensen and
Phillip H. Madison and
Cary F. Chabalowski},
title = {Prediction of the Formulation Dependence of the Glass Transition Temperatures
of Amine-Epoxy Copolymers Using a {QSPR} Based on the {AM1} Method},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {912--920},
year = {2004},
url = {https://doi.org/10.1021/ci030290d},
doi = {10.1021/CI030290D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MorrillJMC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Murcia-SolerPGSDCV04,
author = {Miguel Murcia{-}Soler and
Facundo P{\'{e}}rez{-}Gim{\'{e}}nez and
Francisco J. Garc{\'{\i}}a{-}March and
M. Teresa Salabert{-}Salvador and
Wladimiro D{\'{\i}}az Villanueva and
Mar{\'{\i}}a Jos{\'{e}} Castro Bleda and
Angel Villanueva{-}Pareja},
title = {Artificial Neural Networks and Linear Discriminant Analysis: {A} Valuable
Combination in the Selection of New Antibacterial Compounds},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1031--1041},
year = {2004},
url = {https://doi.org/10.1021/ci030340e},
doi = {10.1021/CI030340E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Murcia-SolerPGSDCV04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Murray-RustRWW04,
author = {Peter Murray{-}Rust and
Henry S. Rzepa and
Mark J. Williamson and
Egon L. Willighagen},
title = {Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical
Metadata in {RSS} Aggregators},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {462--469},
year = {2004},
url = {https://doi.org/10.1021/ci034244p},
doi = {10.1021/CI034244P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Murray-RustRWW04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MwenseWBHYO04,
author = {Mulaisho Mwense and
Xue Zhong Wang and
Frances V. Buontempo and
Nigel Horan and
Anita Young and
Daniel Osborn},
title = {Prediction of Noninteractive Mixture Toxicity of Organic Compounds
Based on a Fuzzy Set Method},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1763--1773},
year = {2004},
url = {https://doi.org/10.1021/ci0499368},
doi = {10.1021/CI0499368},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MwenseWBHYO04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Navarro-VazquezCSCD04,
author = {Armando Navarro{-}V{\'{a}}zquez and
Juan Carlos Cobas and
Francisco Javier Sardina and
Jorge Casanueva and
Ernesto D{\'{\i}}ez},
title = {A Graphical Tool for the Prediction of Vicinal Proton-Proton \({}^{\mbox{3}}\)\emph{J}\({}_{\mbox{HH}}\)
Coupling Constants},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1680--1685},
year = {2004},
url = {https://doi.org/10.1021/ci049913t},
doi = {10.1021/CI049913T},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Navarro-VazquezCSCD04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NazarovALYKH04,
author = {Petr V. Nazarov and
Vladimir V. Apanasovich and
Vladimir M. Lutkovski and
Mikalai M. Yatskou and
Rob B. M. Koehorst and
Marcus A. Hemminga},
title = {Artificial Neural Network Modification of Simulation-Based Fitting:
Application to a Protein-Lipid System},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {568--574},
year = {2004},
url = {https://doi.org/10.1021/ci034149g},
doi = {10.1021/CI034149G},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NazarovALYKH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NeissS04,
author = {Christian Neiss and
Peter Saalfrank},
title = {Molecular Dynamics Simulation of the {LOV2} Domain from \emph{Adiantum
capillus-veneris}},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1788--1793},
year = {2004},
url = {https://doi.org/10.1021/ci049883u},
doi = {10.1021/CI049883U},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NeissS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NetzevaDEWC04,
author = {Tatiana I. Netzeva and
John C. Dearden and
Robert Edwards and
Andrew D. P. Worgan and
Mark T. D. Cronin},
title = {{QSAR} Analysis of the Toxicity of Aromatic Compounds to \emph{Chlorella
}\emph{v}\emph{ulgaris} in a Novel Short-Term Assay},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {258--265},
year = {2004},
url = {https://doi.org/10.1021/ci034195g},
doi = {10.1021/CI034195G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NetzevaDEWC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NordlingH04,
author = {Erik Nordling and
Evert J. Homan},
title = {Generalization of a Targeted Library Design Protocol: Application
to 5-HT\({}_{\mbox{7}}\) Receptor Ligands},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2207--2215},
year = {2004},
url = {https://doi.org/10.1021/ci049822w},
doi = {10.1021/CI049822W},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NordlingH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Novak04,
author = {Igor Novak},
title = {Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {903--906},
year = {2004},
url = {https://doi.org/10.1021/ci0300285},
doi = {10.1021/CI0300285},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Novak04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Oberg04,
author = {Tomas {\"{O}}berg},
title = {Boiling Points of Halogenated Aliphatic Compounds: {A} Quantitative
Structure-Property Relationship for Prediction and Validation},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {187--192},
year = {2004},
url = {https://doi.org/10.1021/ci034183v},
doi = {10.1021/CI034183V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Oberg04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OliferenkoOHRPZK04,
author = {Alexander A. Oliferenko and
Polina V. Oliferenko and
Jonathan G. Huddleston and
Robin D. Rogers and
Vladimir A. Palyulin and
Nikolai S. Zefirov and
Alan R. Katritzky},
title = {Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application
in {QSAR/QSPR} Studies and Drug Design. Partitioning of Aliphatic
Compounds},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1042--1055},
year = {2004},
url = {https://doi.org/10.1021/ci0342932},
doi = {10.1021/CI0342932},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OliferenkoOHRPZK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OttKSPAJS04,
author = {Thomas Ott and
Albert Kern and
Ansgar Schuffenhauer and
Maxim Popov and
Pierre Acklin and
Edgar Jacoby and
Ruedi Stoop},
title = {Sequential Superparamagnetic Clustering for Unbiased Classification
of High-Dimensional Chemical Data},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1358--1364},
year = {2004},
url = {https://doi.org/10.1021/ci049905c},
doi = {10.1021/CI049905C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OttKSPAJS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PanILLH04,
author = {Dahua Pan and
Manisha Iyer and
Jianzhong Liu and
Yi Li and
Anton J. Hopfinger},
title = {Constructing Optimum Blood Brain Barrier {QSAR} Models Using a Combination
of 4D-Molecular Similarity Measures and Cluster Analysis},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2083--2098},
year = {2004},
url = {https://doi.org/10.1021/ci0498057},
doi = {10.1021/CI0498057},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PanILLH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PilizotaLT04,
author = {Teuta Pilizota and
Bono Lucic and
Nenad Trinajstic},
title = {Use of Variable Selection in Modeling the Secondary Structural Content
of Proteins from Their Composition of Amino Acid Residues},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {113--121},
year = {2004},
url = {https://doi.org/10.1021/ci034037p},
doi = {10.1021/CI034037P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PilizotaLT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Pogliani04,
author = {Lionello Pogliani},
title = {Encoding the Core Electrons with Graph Concepts},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {42--49},
year = {2004},
url = {https://doi.org/10.1021/ci0341262},
doi = {10.1021/CI0341262},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Pogliani04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PolanskiGMB04,
author = {Jaroslaw Polanski and
Rafal Gieleciak and
Tomasz Magdziarz and
Andrzej Bak},
title = {{GRID} Formalism for the Comparative Molecular Surface Analysis: Application
to the CoMFA Benchmark Steroids, Azo Dyes, and {HEPT} Derivatives},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1423--1435},
year = {2004},
url = {https://doi.org/10.1021/ci049960l},
doi = {10.1021/CI049960L},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PolanskiGMB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PompeDS04,
author = {Matevz Pompe and
Joe M. Davis and
Clint D. Samuel},
title = {Prediction of Thermodynamic Parameters in Gas Chromatography from
Molecular Structure: Hydrocarbons},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {399--409},
year = {2004},
url = {https://doi.org/10.1021/ci0304268},
doi = {10.1021/CI0304268},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PompeDS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QiuLZM04,
author = {Jian{-}Ding Qiu and
Ruping Liang and
Xiaoyong Zou and
Jinyuan Mo},
title = {Prediction of Transmembrane Proteins Based on the Continuous Wavelet
Transform},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {741--747},
year = {2004},
url = {https://doi.org/10.1021/ci0303868},
doi = {10.1021/CI0303868},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/QiuLZM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RaineyG04,
author = {Jan K. Rainey and
M. Cynthia Goh},
title = {Statistically Based Reduced Representation of Amino Acid Side Chains},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {817--830},
year = {2004},
url = {https://doi.org/10.1021/ci034177z},
doi = {10.1021/CI034177Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RaineyG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Randic04,
author = {Milan Randic},
title = {Algebraic Kekul{\'{e}} Formulas for Benzenoid Hydrocarbons},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {365--372},
year = {2004},
url = {https://doi.org/10.1021/ci0304167},
doi = {10.1021/CI0304167},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Randic04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Randic04a,
author = {Milan Randic},
title = {Wiener-Hosoya Index - {A} Novel Graph Theoretical Molecular Descriptor},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {373--377},
year = {2004},
url = {https://doi.org/10.1021/ci030425f},
doi = {10.1021/CI030425F},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Randic04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RaymondJB04,
author = {John W. Raymond and
Mehran Jalaie and
Mary P. Bradley},
title = {Conditional Probability: {A} New Fusion Method for Merging Disparate
Virtual Screening Results},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {601--609},
year = {2004},
url = {https://doi.org/10.1021/ci034234o},
doi = {10.1021/CI034234O},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RaymondJB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RestrepoMLV04,
author = {Guillermo Restrepo and
H{\'{e}}ber Mesa and
Eugenio{-}Jos{\'{e}} Llanos and
Jos{\'{e}}{-}Luis Villaveces},
title = {Topological Study of the Periodic System},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {68--75},
year = {2004},
url = {https://doi.org/10.1021/ci034217z},
doi = {10.1021/CI034217Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RestrepoMLV04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RollingerHSL04,
author = {Judith M. Rollinger and
Sabine Haupt and
Hermann Stuppner and
Thierry Langer},
title = {Combining Ethnopharmacology and Virtual Screening for Lead Structure
Discovery: COX-Inhibitors as Application Example},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {480--488},
year = {2004},
url = {https://doi.org/10.1021/ci030031o},
doi = {10.1021/CI030031O},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RollingerHSL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RomiszowskiS04,
author = {Piotr Romiszowski and
Andrzej Sikorski},
title = {Properties of Star-Branched Polymer Brushes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {393--398},
year = {2004},
url = {https://doi.org/10.1021/ci030407y},
doi = {10.1021/CI030407Y},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RomiszowskiS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RoncaglioniNVB04,
author = {Alessandra Roncaglioni and
Marjana Novic and
Marjan Vracko and
Emilio Benfenati},
title = {Classification of Potential Endocrine Disrupters on the Basis of Molecular
Structure Using a Nonlinear Modeling Method},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {300--309},
year = {2004},
url = {https://doi.org/10.1021/ci030421a},
doi = {10.1021/CI030421A},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RoncaglioniNVB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RoyG04,
author = {Kunal Roy and
Gopinath Ghosh},
title = {{QSTR} with Extended Topochemical Atom Indices. 2. Fish Toxicity of
Substituted Benzenes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {559--567},
year = {2004},
url = {https://doi.org/10.1021/ci0342066},
doi = {10.1021/CI0342066},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RoyG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuckerGK04,
author = {Christoph R{\"{u}}cker and
Ralf Gugisch and
Adalbert Kerber},
title = {Manual Construction and Mathematics- and Computer-Aided Counting of
Stereoisomers. The Example of Oligoinositols},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1654--1665},
year = {2004},
url = {https://doi.org/10.1021/ci040102z},
doi = {10.1021/CI040102Z},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RuckerGK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuckerMK04,
author = {Christoph R{\"{u}}cker and
Markus Meringer and
Adalbert Kerber},
title = {{QSPR} Using {MOLGEN-QSPR:} The Example of Haloalkane Boiling Points},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2070--2076},
year = {2004},
url = {https://doi.org/10.1021/ci049802u},
doi = {10.1021/CI049802U},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RuckerMK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuckerRB04,
author = {Christoph R{\"{u}}cker and
Gerta R{\"{u}}cker and
Steven H. Bertz},
title = {Organic Synthesis - Art or Science?},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {378--386},
year = {2004},
url = {https://doi.org/10.1021/ci030415e},
doi = {10.1021/CI030415E},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RuckerRB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuizGG04,
author = {Irene Luque Ruiz and
Gonzalo Cerruela Garc{\'{\i}}a and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {Representation of the Molecular Topology of Cyclical Structures by
Means of Cycle Graphs. 2. Application to Clustering of Chemical Databases},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1383--1393},
year = {2004},
url = {https://doi.org/10.1021/ci0342831},
doi = {10.1021/CI0342831},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RuizGG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuizGG04a,
author = {Irene Luque Ruiz and
Gonzalo Cerruela Garc{\'{\i}}a and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {Representation of the Molecular Topology of Cyclical Structures by
Means of Cycle Graphs. 3. Hierarchical Model of Screening of Chemical
Databases},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1903--1911},
year = {2004},
url = {https://doi.org/10.1021/ci049889j},
doi = {10.1021/CI049889J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RuizGG04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SacanEOB04,
author = {Melek T{\"{u}}rker Sa{\c{c}}an and
Safiye Sag Erdem and
G{\"{u}}l Altinbas {\"{O}}zpinar and
Isil Akmehmet Balcioglu},
title = {{QSPR} Study on the Bioconcentration Factors of Nonionic Organic Compounds
in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {985--992},
year = {2004},
url = {https://doi.org/10.1021/ci0342167},
doi = {10.1021/CI0342167},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SacanEOB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SadikLWUEWLV04,
author = {Omowunmi Sadik and
Walker H. Land Jr. and
Adam K. Wanekaya and
Michiko Uematsu and
Mark J. Embrechts and
Lut Wong and
Dale Leibensperger and
Alex Volykin},
title = {Detection and Classification of Organophosphate Nerve Agent Simulants
Using Support Vector Machines with Multiarray Sensors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {499--507},
year = {2004},
url = {https://doi.org/10.1021/ci034220i},
doi = {10.1021/CI034220I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SadikLWUEWLV04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchreyerPM04,
author = {Suzanne K. Schreyer and
Christian N. Parker and
Gerald M. Maggiora},
title = {Data Shaving: {A} Focused Screening Approach},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {470--479},
year = {2004},
url = {https://doi.org/10.1021/ci030025s},
doi = {10.1021/CI030025S},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchreyerPM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SeneseDPHT04,
author = {Craig L. Senese and
Jos{\'{e}} S. Duca and
Dahua Pan and
Anton J. Hopfinger and
Yufeng J. Tseng},
title = {4D-Fingerprints, Universal {QSAR} and {QSPR} Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1526--1539},
year = {2004},
url = {https://doi.org/10.1021/ci049898s},
doi = {10.1021/CI049898S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SeneseDPHT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShaoJC04,
author = {Xueguang Shao and
Haiyan Jiang and
Wensheng Cai},
title = {Parallel Random Tunneling Algorithm for Structural Optimization of
Lennard-Jones Clusters up to \emph{N} = 330},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {193--199},
year = {2004},
url = {https://doi.org/10.1021/ci0340862},
doi = {10.1021/CI0340862},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShaoJC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SheikAPBS04,
author = {S. S. Sheik and
Sumit K. Aggarwal and
Anindya Poddar and
N. Balakrishnan and
Krishna Sekar},
title = {A {FAST} Pattern Matching Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1251--1256},
year = {2004},
url = {https://doi.org/10.1021/ci030463z},
doi = {10.1021/CI030463Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SheikAPBS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShenJJHSY04,
author = {Qi Shen and
Jian{-}Hui Jiang and
Chen{-}Xu Jiao and
Shuang{-}Yan Huan and
Guo{-}Li Shen and
Ru{-}Qin Yu},
title = {Optimized Partition of Minimum Spanning Tree for Piecewise Modeling
by Particle Swarm Algorithm. {QSAR} Studies of Antagonism of Angiotensin
{II} Antagonists},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2027--2031},
year = {2004},
url = {https://doi.org/10.1021/ci034292\%2B},
doi = {10.1021/CI034292\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShenJJHSY04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SheridanFMK04,
author = {Robert P. Sheridan and
Bradley P. Feuston and
Vladimir N. Maiorov and
Simon K. Kearsley},
title = {Similarity to Molecules in the Training Set Is a Good Discriminator
for Prediction Accuracy in {QSAR}},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1912--1928},
year = {2004},
url = {https://doi.org/10.1021/ci049782w},
doi = {10.1021/CI049782W},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SheridanFMK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SheridanS04,
author = {Robert P. Sheridan and
Joseph Shpungin},
title = {Calculating Similarities between Biological Activities in the {MDL}
Drug Data Report Database},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {727--740},
year = {2004},
url = {https://doi.org/10.1021/ci034245h},
doi = {10.1021/CI034245H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SheridanS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShimH04,
author = {Joong{-}Youn Shim and
Allyn C. Howlett},
title = {Steric Trigger as a Mechanism for CB\({}_{\mbox{1}}\) Cannabinoid
Receptor Activation},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1466--1476},
year = {2004},
url = {https://doi.org/10.1021/ci040040c},
doi = {10.1021/CI040040C},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShimH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SikorskiR04,
author = {Andrzej Sikorski and
Piotr Romiszowski},
title = {Properties of Grafted Amphiphilic Chains. {A} Computer Simulation
Study},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {387--392},
year = {2004},
url = {https://doi.org/10.1021/ci0304066},
doi = {10.1021/CI0304066},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SikorskiR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SipilaT04,
author = {Julius Sipil{\"{a}} and
Jyrki Taskinen},
title = {CoMFA Modeling of Human Catechol \emph{O-}Methyltransferase Enzyme
Kinetics},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {97--104},
year = {2004},
url = {https://doi.org/10.1021/ci034189k},
doi = {10.1021/CI034189K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SipilaT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SiroisWDC04,
author = {Suzanne W. Sirois and
Dongqing Wei and
Qishi Du and
Kuo{-}Chen Chou},
title = {Virtual Screening for SARS-CoV Protease Based on {KZ7088} Pharmacophore
Points},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1111--1122},
year = {2004},
url = {https://doi.org/10.1021/ci034270n},
doi = {10.1021/CI034270N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SiroisWDC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Smellie04,
author = {Andrew Smellie},
title = {Accelerated K-Means Clustering in Metric Spaces},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {1929--1935},
year = {2004},
url = {https://doi.org/10.1021/ci0499222},
doi = {10.1021/CI0499222},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Smellie04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmieskoB04,
author = {Martin Smiesko and
Emilio Benfenati},
title = {Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various
Model Chemistries},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {976--984},
year = {2004},
url = {https://doi.org/10.1021/ci034219j},
doi = {10.1021/CI034219J},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SmieskoB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmithKKRWKW04,
author = {Jack R. Smith and
Doyle Knight and
Joachim Kohn and
Khaled Rasheed and
Norbert Weber and
Vladyslav V. Kholodovych and
William J. Welsh},
title = {Using Surrogate Modeling in the Prediction of Fibrinogen Adsorption
onto Polymer Surfaces},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1088--1097},
year = {2004},
url = {https://doi.org/10.1021/ci0499774},
doi = {10.1021/CI0499774},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SmithKKRWKW04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Smolenskii04,
author = {Evgenii A. Smolenskii},
title = {The Wiener Distance Matrix for Acyclic Compounds and Polymers},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {522--528},
year = {2004},
url = {https://doi.org/10.1021/ci030026k},
doi = {10.1021/CI030026K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Smolenskii04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SongT04,
author = {Jie Song and
Huanwen Tang},
title = {Accurate Classification of Homodimeric vs Other Homooligomeric Proteins
Using a New Measure of Information Discrepancy},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1324--1327},
year = {2004},
url = {https://doi.org/10.1021/ci034288y},
doi = {10.1021/CI034288Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SongT04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SouzaMHSS04,
author = {Jaime Souza Jr. and
F{\'{a}}bio A. Molfetta and
K{\'{a}}thia Maria Hon{\'{o}}rio and
Regina H. A. Santos and
Alb{\'{e}}rico B. F. da Silva},
title = {A Study on the Antipicornavirus Activity of Flavonoid Compounds (Flavones)
by Using Quantum Chemical and Chemometric Methods},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1153--1161},
year = {2004},
url = {https://doi.org/10.1021/ci030384n},
doi = {10.1021/CI030384N},
timestamp = {Wed, 08 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SouzaMHSS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StantonMKJ04,
author = {David T. Stanton and
Brian E. Mattioni and
James J. Knittel and
Peter C. Jurs},
title = {Development and Use of Hydrophobic Surface Area {(HSA)} Descriptors
for Computer-Assisted Quantitative Structure-Activity and Structure-Property
Relationship Studies},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1010--1023},
year = {2004},
url = {https://doi.org/10.1021/ci034284t},
doi = {10.1021/CI034284T},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/StantonMKJ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StantonMWMHP04,
author = {David T. Stanton and
Prakash J. Madhav and
Larry J. Wilson and
Timothy W. Morris and
Paul M. Hershberger and
Christian N. Parker},
title = {Development of a Quantitative Structure-Activity Relationship Model
for Inhibition of Gram-positive Bacterial Cell Growth by Biarylamides},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {221--229},
year = {2004},
url = {https://doi.org/10.1021/ci034158p},
doi = {10.1021/CI034158P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/StantonMWMHP04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SteindlL04,
author = {Theodora M. Steindl and
Thierry Langer},
title = {Influenza Virus Neuraminidase Inhibitors: Generation and Comparison
of Structure-Based and Common Feature Pharmacophore Hypotheses and
Their Application in Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1849--1856},
year = {2004},
url = {https://doi.org/10.1021/ci049844i},
doi = {10.1021/CI049844I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SteindlL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sun04,
author = {Hongmao Sun},
title = {A Universal Molecular Descriptor System for Prediction of LogP, LogS,
LogBB, and Absorption},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {748--757},
year = {2004},
url = {https://doi.org/10.1021/ci030304f},
doi = {10.1021/CI030304F},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Sun04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sun04a,
author = {Hongmao Sun},
title = {Prediction of Chemical Carcinogenicity from Molecular Structure},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1506--1514},
year = {2004},
url = {https://doi.org/10.1021/ci049917y},
doi = {10.1021/CI049917Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Sun04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunVFMN04,
author = {Guangyu Sun and
Johannes H. Voigt and
Igor V. Filippov and
Victor E. Marquez and
Marc C. Nicklaus},
title = {{PROSIT:} Pseudo-Rotational Online Service and Interactive Tool, Applied
to a Conformational Survey of Nucleosides and Nucleotides},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1752--1762},
year = {2004},
url = {https://doi.org/10.1021/ci049881\%2B},
doi = {10.1021/CI049881\%2B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SunVFMN04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TeckentrupBG04,
author = {Andreas Teckentrup and
Hans Briem and
Johann Gasteiger},
title = {Mining High-Throughput Screening Data of Combinatorial Libraries:
Development of a Filter to Distinguish Hits from Nonhits},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {626--634},
year = {2004},
url = {https://doi.org/10.1021/ci034223v},
doi = {10.1021/CI034223V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TeckentrupBG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TervoNRP04,
author = {Anu J. Tervo and
Tommi H. Nyr{\"{o}}nen and
Toni R{\"{o}}nkk{\"{o}} and
Antti Poso},
title = {Comparing the Quality and Predictiveness between 3D {QSAR} Models
Obtained from Manual and Automated Alignment},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {807--816},
year = {2004},
url = {https://doi.org/10.1021/ci0342268},
doi = {10.1021/CI0342268},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TervoNRP04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThimmGHP04,
author = {Martin Thimm and
Andrean Goede and
Stefan Hougardy and
Robert Preissner},
title = {Comparison of 2\emph{D} Similarity and 3\emph{D} Superposition. Application
to Searching a Conformational Drug Database},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1816--1822},
year = {2004},
url = {https://doi.org/10.1021/ci049920h},
doi = {10.1021/CI049920H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ThimmGHP04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TinoNWLS04,
author = {Peter Ti{\~{n}}o and
Ian T. Nabney and
Bruce S. Williams and
Jens L{\"{o}}sel and
Yi Sun},
title = {Nonlinear Prediction of Quantitative Structure-Activity Relationships},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1647--1653},
year = {2004},
url = {https://doi.org/10.1021/ci034255i},
doi = {10.1021/CI034255I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TinoNWLS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Tondel04,
author = {Kristin T{\o}ndel},
title = {Prediction of Homology Model Quality with Multivariate Regression},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1540--1551},
year = {2004},
url = {https://doi.org/10.1021/ci049924m},
doi = {10.1021/CI049924M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Tondel04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ToropovR04,
author = {Andrey A. Toropov and
Kunal Roy},
title = {{QSPR} Modeling of Lipid-Water Partition Coefficient by Optimization
of Correlation Weights of Local Graph Invariants},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {179--186},
year = {2004},
url = {https://doi.org/10.1021/ci034200g},
doi = {10.1021/CI034200G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ToropovR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Torrens04,
author = {Francisco Torrens},
title = {Table of Periodic Properties of Fullerenes Based on Structural Parameters},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {60--67},
year = {2004},
url = {https://doi.org/10.1021/ci030029x},
doi = {10.1021/CI030029X},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Torrens04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Torrens04a,
author = {Francisco Torrens},
title = {A Chemical Index Inspired by Biological Plastic Evolution: Valence-Isoelectronic
Series of Aromatics},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {575--581},
year = {2004},
url = {https://doi.org/10.1021/ci034213u},
doi = {10.1021/CI034213U},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Torrens04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ToungeR04,
author = {Brett A. Tounge and
Charles H. Reynolds},
title = {Defining Privileged Reagents Using Subsimilarity Comparison},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1810--1815},
year = {2004},
url = {https://doi.org/10.1021/ci049854j},
doi = {10.1021/CI049854J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ToungeR04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Town04,
author = {William G. Town},
title = {The Merck Index 13.2 {CD-ROM} Edition from CambridgeSoft},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1883--1885},
year = {2004},
url = {https://doi.org/10.1021/ci0400462},
doi = {10.1021/CI0400462},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Town04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Trapp04,
author = {Oliver Trapp},
title = {Evaluation and Prediction of Stereoisomerizations in Comprehensive
Two-Dimensional Chromatography},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1671--1679},
year = {2004},
url = {https://doi.org/10.1021/ci049899k},
doi = {10.1021/CI049899K},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Trapp04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TrohalakiPGF04,
author = {Steven Trohalaki and
Ruth Pachter and
Kevin T. Geiss and
John M. Frazier},
title = {Halogenated Aliphatic Toxicity QSARs Employing Metabolite Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1186--1192},
year = {2004},
url = {https://doi.org/10.1021/ci0342627},
doi = {10.1021/CI0342627},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TrohalakiPGF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TsaiL04,
author = {Keng{-}Chang Tsai and
Thy{-}Hou Lin},
title = {A Ligand-Based Molecular Modeling Study on Some Matrix Metalloproteinase-1
Inhibitors Using Several 3D {QSAR} Techniques},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1857--1871},
year = {2004},
url = {https://doi.org/10.1021/ci049824g},
doi = {10.1021/CI049824G},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TsaiL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TudosFSDFMS04,
author = {{\'{E}}va T{\"{u}}dos and
Andr{\'{a}}s Fiser and
{\'{A}}gnes Simon and
Zsuzsanna Doszt{\'{a}}nyi and
M{\'{o}}nika Fuxreiter and
Csaba Magyar and
Istv{\'{a}}n Simon},
title = {Noncovalent Cross-links in Context with Other Structural and Functional
Elements of Proteins},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {347--351},
year = {2004},
url = {https://doi.org/10.1021/ci030409i},
doi = {10.1021/CI030409I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TudosFSDFMS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VarnekFSBTKFK04,
author = {Alexandre Varnek and
Denis Fourches and
Vitaly P. Solov'ev and
Vladimir E. Baulin and
Alexander N. Turanov and
Vasili K. Karandashev and
Dan C. Fara and
Alan R. Katritzky},
title = {"In Silico" Design of New Uranyl Extractants Based on Phosphoryl-Containing
Podands: {QSPR} Studies, Generation and Screening of Virtual Combinatorial
Library, and Experimental Tests},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1365--1382},
year = {2004},
url = {https://doi.org/10.1021/ci049976b},
doi = {10.1021/CI049976B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VarnekFSBTKFK04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VenkatapathyMB04,
author = {Raghuraman Venkatapathy and
Chandrika J. Moudgal and
Robert M. Bruce},
title = {Assessment of the Oral Rat Chronic Lowest Observed Adverse Effect
Level Model in TOPKAT, a {QSAR} Software Package for Toxicity Prediction},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1623--1629},
year = {2004},
url = {https://doi.org/10.1021/ci049903s},
doi = {10.1021/CI049903S},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VenkatapathyMB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VenkatramanDY04,
author = {Vishwesh Venkatraman and
Andrew R. Dalby and
Zheng Rong Yang},
title = {Evaluation of Mutual Information and Genetic Programming for Feature
Selection in {QSAR}},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1686--1692},
year = {2004},
url = {https://doi.org/10.1021/ci049933v},
doi = {10.1021/CI049933V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VenkatramanDY04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VerdonkBHMMTW04,
author = {Marcel L. Verdonk and
Valerio Berdini and
Michael J. Hartshorn and
Wijnand T. M. Mooij and
Christopher W. Murray and
Richard D. Taylor and
Paul Watson},
title = {Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial
Enrichment},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {793--806},
year = {2004},
url = {https://doi.org/10.1021/ci034289q},
doi = {10.1021/CI034289Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VerdonkBHMMTW04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VrackoSB04,
author = {Marjan Vracko and
Andrezej Szymoszek and
Pierluigi Barbieri},
title = {Structure-Mutagenicity Study of 12 Trimethylimidazopyridine Isomers
Using Orbital Energies and "Spectrum-like Representation" As Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {352--358},
year = {2004},
url = {https://doi.org/10.1021/ci030420i},
doi = {10.1021/CI030420I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VrackoSB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Waller04,
author = {Chris L. Waller},
title = {A Comparative {QSAR} Study Using CoMFA, HQSAR, and {FRED/SKEYS} Paradigms
for Estrogen Receptor Binding Affinities of Structurally Diverse Compounds},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {758--765},
year = {2004},
url = {https://doi.org/10.1021/ci0342526},
doi = {10.1021/CI0342526},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Waller04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WanZYZ04,
author = {Jian Wan and
Li Zhang and
Guangfu Yang and
Chang{-}Guo Zhan},
title = {Quantitative Structure-Activity Relationship for Cyclic Imide Derivatives
of Protoporphyrinogen Oxidase Inhibitors: {A} Study of Quantum Chemical
Descriptors from Density Functional Theory},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2099--2105},
year = {2004},
url = {https://doi.org/10.1021/ci049793p},
doi = {10.1021/CI049793P},
timestamp = {Mon, 14 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WanZYZ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangLFW04,
author = {Renxiao Wang and
Yipin Lu and
Xueliang Fang and
Shaomeng Wang},
title = {An Extensive Test of 14 Scoring Functions Using the PDBbind Refined
Set of 800 Protein-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2114--2125},
year = {2004},
url = {https://doi.org/10.1021/ci049733j},
doi = {10.1021/CI049733J},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangLFW04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WegnerFZ04,
author = {J{\"{o}}rg K. Wegner and
Holger Fr{\"{o}}hlich and
Andreas Zell},
title = {Feature Selection for Descriptor Based Classification Models. 1. Theory
and {GA-SEC} Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {921--930},
year = {2004},
url = {https://doi.org/10.1021/ci0342324},
doi = {10.1021/CI0342324},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WegnerFZ04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WegnerFZ04a,
author = {J{\"{o}}rg K. Wegner and
Holger Fr{\"{o}}hlich and
Andreas Zell},
title = {Feature Selection for Descriptor Based Classification Models. 2. Human
Intestinal Absorption {(HIA)}},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {931--939},
year = {2004},
url = {https://doi.org/10.1021/ci034233w},
doi = {10.1021/CI034233W},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WegnerFZ04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WenyingJW04,
author = {Wei Wenying and
Han Jinyu and
Xu Wen},
title = {Group Vector Space Method for Estimating Enthalpy of Vaporization
of Organic Compounds at the Normal Boiling Point},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1436--1439},
year = {2004},
url = {https://doi.org/10.1021/ci049888r},
doi = {10.1021/CI049888R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WenyingJW04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WhittleGWAL04,
author = {Martin Whittle and
Valerie J. Gillet and
Peter Willett and
Alexander Alex and
Jens Loesel},
title = {Enhancing the Effectiveness of Virtual Screening by Fusing Nearest
Neighbor Lists: {A} Comparison of Similarity Coefficients},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1840--1848},
year = {2004},
url = {https://doi.org/10.1021/ci049867x},
doi = {10.1021/CI049867X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WhittleGWAL04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueGSB04,
author = {Ling Xue and
Jeffrey W. Godden and
Florence L. Stahura and
J{\"{u}}rgen Bajorath},
title = {Similarity Search Profiles as a Diagnostic Tool for the Analysis of
Virtual Screening Calculations},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1275--1281},
year = {2004},
url = {https://doi.org/10.1021/ci040120g},
doi = {10.1021/CI040120G},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XueGSB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueLYSCC04,
author = {Ying Xue and
Ze{-}Rong Li and
Chun Wei Yap and
Li Zhi Sun and
Xin Chen and
Yu Zong Chen},
title = {Effect of Molecular Descriptor Feature Selection in Support Vector
Machine Classification of Pharmacokinetic and Toxicological Properties
of Chemical Agents},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1630--1638},
year = {2004},
url = {https://doi.org/10.1021/ci049869h},
doi = {10.1021/CI049869H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XueLYSCC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueSB04,
author = {Ling Xue and
Florence L. Stahura and
J{\"{u}}rgen Bajorath},
title = {Similarity Search Profiling Reveals Effects of Fingerprint Scaling
in Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2032--2039},
year = {2004},
url = {https://doi.org/10.1021/ci0400819},
doi = {10.1021/CI0400819},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XueSB04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueYSCWC04,
author = {Ying Xue and
Chun Wei Yap and
Li Zhi Sun and
Zhi Wei Cao and
J. F. Wang and
Yu Zong Chen},
title = {Prediction of P-Glycoprotein Substrates by a Support Vector Machine
Approach},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1497--1505},
year = {2004},
url = {https://doi.org/10.1021/ci049971e},
doi = {10.1021/CI049971E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XueYSCWC04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueZLHF04,
author = {C. X. Xue and
Ruisheng Zhang and
Mancang Liu and
Zhide Hu and
Bo Tao Fan},
title = {Study of the Quantitative Structure-Mobility Relationship of Carboxylic
Acids in Capillary Electrophoresis Based on Support Vector Machines},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {950--957},
year = {2004},
url = {https://doi.org/10.1021/ci034280o},
doi = {10.1021/CI034280O},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XueZLHF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueZLLHF04,
author = {C. X. Xue and
Ruisheng Zhang and
Huanxiang Liu and
Mancang Liu and
Zhide Hu and
Bo Tao Fan},
title = {Support Vector Machines-Based Quantitative Structure-Property Relationship
for the Prediction of Heat Capacity},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1267--1274},
year = {2004},
url = {https://doi.org/10.1021/ci049934n},
doi = {10.1021/CI049934N},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XueZLLHF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueZLYLHF04,
author = {C. X. Xue and
Ruisheng Zhang and
Huanxiang Liu and
Xiaojun Yao and
Mancang Liu and
Zhide Hu and
Bo Tao Fan},
title = {An Accurate {QSPR} Study of {O-H} Bond Dissociation Energy in Substituted
Phenols Based on Support Vector Machines},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {669--677},
year = {2004},
url = {https://doi.org/10.1021/ci034248u},
doi = {10.1021/CI034248U},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XueZLYLHF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueZLYLHF04a,
author = {C. X. Xue and
Ruisheng Zhang and
Huanxiang Liu and
Xiaojun Yao and
Mancang Liu and
Zhide Hu and
Bo Tao Fan},
title = {{QSAR} Models for the Prediction of Binding Affinities to Human Serum
Albumin Using the Heuristic Method and a Support Vector Machine},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1693--1700},
year = {2004},
url = {https://doi.org/10.1021/ci049820b},
doi = {10.1021/CI049820B},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XueZLYLHF04a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YaoCS04,
author = {Huili Yao and
Aurora D. Costache and
Daniel S. Sem},
title = {Chemical Proteomic Tool for Ligand Mapping of {CYP} Antitargets: An
NMR-Compatible 3D {QSAR} Descriptor in the \emph{Heme-Based Coordinate
System}},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1456--1465},
year = {2004},
url = {https://doi.org/10.1021/ci034208q},
doi = {10.1021/CI034208Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YaoCS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YaoPDZCLHF04,
author = {Xiaojun Yao and
Annick Panaye and
Jean{-}Pierre Doucet and
Ruisheng Zhang and
Haifeng Chen and
Mancang Liu and
Zhide Hu and
Bo Tao Fan},
title = {Comparative Study of {QSAR/QSPR} Correlations Using Support Vector
Machines, Radial Basis Function Neural Networks, and Multiple Linear
Regression},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {4},
pages = {1257--1266},
year = {2004},
url = {https://doi.org/10.1021/ci049965i},
doi = {10.1021/CI049965I},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YaoPDZCLHF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YasriBGTMEH04,
author = {Aziz Yasri and
Didier Berthelot and
Harry Gijsen and
Theo Thielemans and
Patrick Marichal and
Michael F. M. Engels and
Jan Hoflack},
title = {{REALISIS:} {A} Medicinal Chemistry-Oriented Reagent Selection, Library
Design, and Profiling Platform},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2199--2206},
year = {2004},
url = {https://doi.org/10.1021/ci049879i},
doi = {10.1021/CI049879I},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YasriBGTMEH04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YoonW04,
author = {Sukjoon Yoon and
William J. Welsh},
title = {Identification of a Minimal Subset of Receptor Conformations for Improved
Multiple Conformation Docking and Two-Step Scoring},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {1},
pages = {88--96},
year = {2004},
url = {https://doi.org/10.1021/ci0341619},
doi = {10.1021/CI0341619},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YoonW04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuHTY04,
author = {Jen{-}Shiang K. Yu and
Jenn{-}Kang Hwang and
Chuan Yi Tang and
Chin{-}Hui Yu},
title = {Numerical Performance and Throughput Benchmark for Electronic Structure
Calculations in PC-Linux Systems with New Architectures, Updated Compilers,
and Libraries},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {635--642},
year = {2004},
url = {https://doi.org/10.1021/ci034210h},
doi = {10.1021/CI034210H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YuHTY04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangHQX04,
author = {Wei Zhang and
Tingjun Hou and
Xuebin Qiao and
Xiaojie Xu},
title = {Some Basic Data Structures and Algorithms for Chemical Generic Programming},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {5},
pages = {1571--1575},
year = {2004},
url = {https://doi.org/10.1021/ci049938s},
doi = {10.1021/CI049938S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangHQX04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoZLXZZLF04,
author = {C. Y. Zhao and
Ruisheng Zhang and
Huanxiang Liu and
C. X. Xue and
S. G. Zhao and
X. F. Zhou and
Mancang Liu and
Bo Tao Fan},
title = {Diagnosing Anorexia Based on Partial Least Squares, Back Propagation
Neural Network, and Support Vector Machines},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2040--2046},
year = {2004},
url = {https://doi.org/10.1021/ci049877y},
doi = {10.1021/CI049877Y},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoZLXZZLF04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouM04,
author = {Zhigang Zhou and
Jeffry D. Madura},
title = {CoMFA 3D-QSAR Analysis of {HIV-1} {RT} Nonnucleoside Inhibitors, {TIBO}
Derivatives Based on Docking Conformation and Alignment},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {6},
pages = {2167--2178},
year = {2004},
url = {https://doi.org/10.1021/ci049893v},
doi = {10.1021/CI049893V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouM04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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