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@article{DBLP:journals/jcamd/AfantitisMSKMI06,
author = {Antreas Afantitis and
Georgia Melagraki and
Haralambos Sarimveis and
Panayiotis A. Koutentis and
John Markopoulos and
Olga Igglessi{-}Markopoulou},
title = {Investigation of substituent effect of 1-(3, 3-diphenylpropyl)-piperidinyl
phenylacetamides on {CCR5} binding affinity using {QSAR} and virtual
screening techniques},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {2},
pages = {83--95},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9038-2},
doi = {10.1007/S10822-006-9038-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/AfantitisMSKMI06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BanasOJPD06,
author = {Pavel Ban{\'{a}}s and
Michal Otyepka and
Petr Jer{\'{a}}bek and
Martin Petrek and
Jir{\'{\i}} Damborsk{\'{y}}},
title = {Mechanism of enhanced conversion of 1, 2, 3-trichloropropane by mutant
haloalkane dehalogenase revealed by molecular modeling},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {6},
pages = {375--383},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9071-1},
doi = {10.1007/S10822-006-9071-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BanasOJPD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BeckmanMLH06,
author = {Robert A. Beckman and
David W. Moreland and
Shirley Louise{-}May and
Christine Humblet},
title = {{RNA} unrestrained molecular dynamics ensemble improves agreement
with experimental {NMR} data compared to single static structure:
a test case},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {5},
pages = {263--279},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9049-z},
doi = {10.1007/S10822-006-9049-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BeckmanMLH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BrownMG06,
author = {Nathan Brown and
Ben McKay and
Johann Gasteiger},
title = {A novel workflow for the inverse {QSPR} problem using multiobjective
optimization},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {5},
pages = {333--341},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9063-1},
doi = {10.1007/S10822-006-9063-1},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BrownMG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ButtingsrudRKA06,
author = {B{\aa}rd Buttingsrud and
Einar Ryeng and
Ross D. King and
Bj{\o}rn K. Alsberg},
title = {Representation of molecular structure using quantum topology with
inductive logic programming in structure-activity relationships},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {6},
pages = {361--373},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9058-y},
doi = {10.1007/S10822-006-9058-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ButtingsrudRKA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CartaOKFL06,
author = {Giorgio Carta and
Valeria Onnis and
Andrew J. S. Knox and
Darren Fayne and
David G. Lloyd},
title = {Permuting input for more effective sampling of 3D conformer space},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {3},
pages = {179--190},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9044-4},
doi = {10.1007/S10822-006-9044-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CartaOKFL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CheBM06,
author = {Ye Che and
Bernard R. Brooks and
Garland R. Marshall},
title = {Development of small molecules designed to modulate protein-protein
interactions},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {2},
pages = {109--130},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9040-8},
doi = {10.1007/S10822-006-9040-8},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CheBM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ChoSH06,
author = {Sung Jin Cho and
Yaxiong Sun and
William Harte},
title = {{ADAAPT:} Amgen's data access, analysis, and prediction tools},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {4},
pages = {249--261},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9048-0},
doi = {10.1007/S10822-006-9048-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ChoSH06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CottrellGT06,
author = {Simon J. Cottrell and
Valerie J. Gillet and
Robin Taylor},
title = {Incorporating partial matches within multiobjective pharmacophore
identification},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {12},
pages = {735--749},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9086-7},
doi = {10.1007/S10822-006-9086-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CottrellGT06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CurcoRA06,
author = {David Curc{\'{o}} and
Francisco Rodr{\'{\i}}guez{-}Ropero and
Carlos Alem{\'{a}}n},
title = {Force-field parametrization of retro-inverso modified residues: Development
of torsional and electrostatic parameters},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {1},
pages = {13--25},
year = {2006},
url = {https://doi.org/10.1007/s10822-005-9032-0},
doi = {10.1007/S10822-005-9032-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CurcoRA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DatarKMC06,
author = {Prasanna A. Datar and
Santosh A. Khedkar and
Alpeshkumar K. Malde and
Evans C. Coutinho},
title = {Comparative residue interaction analysis (CoRIA): a 3D-QSAR approach
to explore the binding contributions of active site residues with
ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {6},
pages = {343--360},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9051-5},
doi = {10.1007/S10822-006-9051-5},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DatarKMC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DixonSKRSF06,
author = {Steven L. Dixon and
Alexander M. Smondyrev and
Eric H. Knoll and
Shashidhar N. Rao and
David E. Shaw and
Richard A. Friesner},
title = {{PHASE:} a new engine for pharmacophore perception, 3D {QSAR} model
development, and 3D database screening: 1. Methodology and preliminary
results},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {10-11},
pages = {647--671},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9087-6},
doi = {10.1007/S10822-006-9087-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DixonSKRSF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/EfremovVVNA06,
author = {Roman G. Efremov and
Yana A. Vereshaga and
Pavel E. Volynsky and
Dmitry E. Nolde and
Alexander S. Arseniev},
title = {Association of transmembrane helices: what determines assembling of
a dimer?},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {1},
pages = {27--45},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9034-6},
doi = {10.1007/S10822-006-9034-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/EfremovVVNA06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/EstradaDD06,
author = {Ernesto Estrada and
Gerardo D{\'{\i}}az and
Eduardo J. Delgado},
title = {Predicting infinite dilution activity coefficients of organic compounds
in water by quantum-connectivity descriptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {9},
pages = {539--548},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9079-6},
doi = {10.1007/S10822-006-9079-6},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/EstradaDD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FanelliB06,
author = {Francesca Fanelli and
Pier Giuseppe De Benedetti},
title = {Inactive and active states and supramolecular organization of GPCRs:
insights from computational modeling},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {449--461},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9064-0},
doi = {10.1007/S10822-006-9064-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FanelliB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FerrariMCP06,
author = {Cristina Ferrari and
Antonio Macchiarulo and
Gabriele Costantino and
Roberto Pellicciari},
title = {Pharmacophore model for bile acids recognition by the {FPR} receptor},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {5},
pages = {295--303},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9055-1},
doi = {10.1007/S10822-006-9055-1},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FerrariMCP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FilizolaWW06,
author = {Marta Filizola and
Simon X. Wang and
Harel Weinstein},
title = {Dynamic models of G-protein coupled receptor dimers: indications of
asymmetry in the rhodopsin dimer from molecular dynamics simulations
in a {POPC} bilayer},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {405--416},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9053-3},
doi = {10.1007/S10822-006-9053-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FilizolaWW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FukunishiKKN06,
author = {Yoshifumi Fukunishi and
Satoru Kubota and
Chisato Kanai and
Haruki Nakamura},
title = {A Virtual Active Compound Produced from the Negative Image of a Ligand-binding
Pocket, and its Application to in-silico Drug Screening},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {4},
pages = {237--248},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9047-1},
doi = {10.1007/S10822-006-9047-1},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FukunishiKKN06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GastreichLBC06,
author = {Marcus Gastreich and
Markus Lilienthal and
Hans Briem and
Holger Claussen},
title = {Ultrafast de novo docking combining pharmacophores and combinatorics},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {12},
pages = {717--734},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9091-x},
doi = {10.1007/S10822-006-9091-X},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/GastreichLBC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GilbertV06,
author = {Kathleen M. Gilbert and
Carol A. Venanzi},
title = {Hierarchical clustering analysis of flexible {GBR} 12909 dialkyl piperazine
and piperidine analogs},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {4},
pages = {209--225},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9046-2},
doi = {10.1007/S10822-006-9046-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GilbertV06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HallmenW06,
author = {Christian Hallmen and
Michael Wiese},
title = {Molecular dynamics simulation of the human adenosine A\({}_{\mbox{3}}\)
receptor: agonist induced conformational changes of Trp243},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {10-11},
pages = {673--684},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9088-5},
doi = {10.1007/S10822-006-9088-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HallmenW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HataM06,
author = {Masayuki Hata and
Garland R. Marshall},
title = {Do benzodiazepines mimic reverse-turn structures?},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {5},
pages = {321--331},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9059-x},
doi = {10.1007/S10822-006-9059-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HataM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HoffmannEGRBGSK06,
author = {Marcin Hoffmann and
Krystian Eitner and
Marcin von Grotthuss and
Leszek Rychlewski and
Ewa Banachowicz and
Tomasz Grabarkiewicz and
Tomasz Szkoda and
Andrzej Kolinski},
title = {Three dimensional model of severe acute respiratory syndrome coronavirus
helicase ATPase catalytic domain and molecular design of severe acute
respiratory syndrome coronavirus helicase inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {5},
pages = {305--319},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9057-z},
doi = {10.1007/S10822-006-9057-Z},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HoffmannEGRBGSK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HuhtiniemiWLLSPL06,
author = {Tero Huhtiniemi and
Carsten Wittekindt and
Tuomo Laitinen and
Jukka Lepp{\"{a}}nen and
Antero Salminen and
Antti Poso and
Maija Lahtela{-}Kakkonen},
title = {Comparative and pharmacophore model for deacetylase {SIRT1}},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {9},
pages = {589--599},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9084-9},
doi = {10.1007/S10822-006-9084-9},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/HuhtiniemiWLLSPL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/IvanovCJ06,
author = {Andrei A. Ivanov and
Stefano Costanzi and
Kenneth A. Jacobson},
title = {Defining the nucleotide binding sites of {P2Y} receptors using rhodopsin-based
homology modeling},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {417--426},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9054-2},
doi = {10.1007/S10822-006-9054-2},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/IvanovCJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Kennewell0DL06,
author = {Elizabeth A. Kennewell and
Peter Willett and
Pierre Ducrot and
Claude Luttmann},
title = {Identification of target-specific bioisosteric fragments from ligand-protein
crystallographic data},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {6},
pages = {385--394},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9072-0},
doi = {10.1007/S10822-006-9072-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Kennewell0DL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KleinB06,
author = {Christian D. Klein and
Anke Bachelier},
title = {Molecular modeling and bioinformatical analysis of the antibacterial
target enzyme MurA from a drug design perspective},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {10-11},
pages = {621--628},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9062-2},
doi = {10.1007/S10822-006-9062-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KleinB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KortagereRM06,
author = {Sandhya Kortagere and
Amitava Roy and
Ernest L. Mehler},
title = {Ab initio computational modeling of long loops in G-protein coupled
receptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {427--436},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9056-0},
doi = {10.1007/S10822-006-9056-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KortagereRM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KortagereW06,
author = {Sandhya Kortagere and
William J. Welsh},
title = {Development and application of hybrid structure based method for efficient
screening of ligands binding to G-protein coupled receptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {12},
pages = {789--802},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9077-8},
doi = {10.1007/S10822-006-9077-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KortagereW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KrystekKT06,
author = {Stanley R. Krystek and
S. Roy Kimura and
Andrew J. Tebben},
title = {Modeling and active site refinement for {G} protein-coupled receptors:
application to the {\(\beta\)}-2 adrenergic receptor},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {463--470},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9065-z},
doi = {10.1007/S10822-006-9065-Z},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KrystekKT06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LandrumPP06,
author = {Gregory A. Landrum and
Julie Penzotti and
Santosh Putta},
title = {Feature-map vectors: a new class of informative descriptors for computational
drug discovery},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {12},
pages = {751--762},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9085-8},
doi = {10.1007/S10822-006-9085-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LandrumPP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LuanZZZLHF06,
author = {Feng Luan and
Xiaoyun Zhang and
Haixia Zhang and
Ruisheng Zhang and
Mancang Liu and
Zhide Hu and
Bo Tao Fan},
title = {Prediction of standard Gibbs energies of the transfer of peptide anions
from aqueous solution to nitrobenzene based on support vector machine
and the heuristic method},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {1},
pages = {1--11},
year = {2006},
url = {https://doi.org/10.1007/s10822-005-9031-1},
doi = {10.1007/S10822-005-9031-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LuanZZZLHF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LynchR06,
author = {Diane L. Lynch and
Patricia H. Reggio},
title = {Cannabinoid {CB1} receptor recognition of endocannabinoids via the
lipid bilayer: molecular dynamics simulations of {CB1} transmembrane
helix 6 and anandamide in a phospholipid bilayer},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {495--509},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9068-9},
doi = {10.1007/S10822-006-9068-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LynchR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Marrero-PonceTAR06,
author = {Yovani Marrero{-}Ponce and
Francisco Torrens and
Ysaias Jos{\'{e}} Alvarado and
Richard Rotondo},
title = {Bond-based global and local (bond, group and bond-type) quadratic
indices and their applications to computer-aided molecular design,
1. {QSPR} studies of diverse sets of organic chemicals},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {10-11},
pages = {685--701},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9089-4},
doi = {10.1007/S10822-006-9089-4},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Marrero-PonceTAR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MezeiF06,
author = {Mihaly Mezei and
Marta Filizola},
title = {{TRAJELIX:} {A} Computational Tool for the Geometric Characterization
of Protein Helices During Molecular Dynamics Simulations},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {2},
pages = {97--107},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9039-1},
doi = {10.1007/S10822-006-9039-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MezeiF06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MiguetZBG06,
author = {Laurence Miguet and
Ziding Zhang and
Maryse Barbier and
Martin G. Grigorov},
title = {Comparison of a homology model and the crystallographic structure
of human 11{\(\beta\)}-hydroxysteroid dehydrogenase type 1 (11{\(\beta\)}HSD1)
in a structure-based identification of inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {2},
pages = {67--81},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9037-3},
doi = {10.1007/S10822-006-9037-3},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MiguetZBG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MoustakasLPPKBR06,
author = {Demetri Moustakas and
P. Therese Lang and
Scott C.{-}H. Pegg and
Eric Pettersen and
Irwin D. Kuntz and
Natasja Brooijmans and
Robert C. Rizzo},
title = {Development and validation of a modular, extensible docking program:
{DOCK} 5},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {10-11},
pages = {601--619},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9060-4},
doi = {10.1007/S10822-006-9060-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MoustakasLPPKBR06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MukherjeeBB06,
author = {Shayantani Mukherjee and
Manju Bansal and
Dhananjay Bhattacharyya},
title = {Conformational specificity of non-canonical base pairs and higher
order structures in nucleic acids: crystal structure database analysis},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {10-11},
pages = {629--645},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9083-x},
doi = {10.1007/S10822-006-9083-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MukherjeeBB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NivSFW06,
author = {Masha Y. Niv and
Lucy Skrabanek and
Marta Filizola and
Harel Weinstein},
title = {Modeling activated states of GPCRs: the rhodopsin template},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {437--448},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9061-3},
doi = {10.1007/S10822-006-9061-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NivSFW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PatelB06,
author = {Dhilon S. Patel and
Prasad V. Bharatam},
title = {New leads for selective {GSK-3} inhibition: pharmacophore mapping
and virtual screening studies},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {1},
pages = {55--66},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9036-4},
doi = {10.1007/S10822-006-9036-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PatelB06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RenaultCCHZGZCUS06,
author = {Ludovic Renault and
Hui{-}Ting Chou and
Po{-}Lin Chiu and
Rena M. Hill and
Xiangyan Zeng and
Bryant Gipson and
Zi Yan Zhang and
An{-}Chi Chen and
Vinzenz Unger and
Henning Stahlberg},
title = {Milestones in electron crystallography},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {519--527},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9075-x},
doi = {10.1007/S10822-006-9075-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RenaultCCHZGZCUS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RichmondAWA0C06,
author = {Nicola J. Richmond and
Charlene A. Abrams and
Philippa R. N. Wolohan and
Edmond J. Abrahamian and
Peter Willett and
Robert D. Clark},
title = {{GALAHAD:} 1. Pharmacophore identification by hypermolecular alignment
of ligands in 3D},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {9},
pages = {567--587},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9082-y},
doi = {10.1007/S10822-006-9082-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RichmondAWA0C06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RonkkoTPP06,
author = {Toni R{\"{o}}nkk{\"{o}} and
Anu J. Tervo and
Jussi Parkkinen and
Antti Poso},
title = {{BRUTUS:} Optimization of a grid-based similarity function for rigid-body
molecular superposition. {II.} Description and characterization},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {4},
pages = {227--236},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9052-4},
doi = {10.1007/S10822-006-9052-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RonkkoTPP06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SayleN06,
author = {Roger A. Sayle and
Anthony Nicholls},
title = {Electrostatic evaluation of isosteric analogues},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {4},
pages = {191--208},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9045-3},
doi = {10.1007/S10822-006-9045-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SayleN06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ShepphirdC06,
author = {Jennifer K. Shepphird and
Robert D. Clark},
title = {A marriage made in torsional space: using {GALAHAD} models to drive
pharmacophore multiplet searches},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {12},
pages = {763--771},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9070-2},
doi = {10.1007/S10822-006-9070-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ShepphirdC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SinghCFM06,
author = {Nidhi Singh and
Gw{\'{e}}na{\"{e}}l Chev{\'{e}} and
David M. Ferguson and
Christopher R. McCurdy},
title = {A combined ligand-based and target-based drug design approach for
G-protein coupled receptors: application to salvinorin A, a selective
kappa opioid receptor agonist},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {471--493},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9067-x},
doi = {10.1007/S10822-006-9067-X},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SinghCFM06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SoltanshahiMCC06,
author = {Farhad Soltanshahi and
Tamsin E. Mansley and
Sun Choi and
Robert D. Clark},
title = {Balancing focused combinatorial libraries based on multiple {GPCR}
ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {529--538},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9076-9},
doi = {10.1007/S10822-006-9076-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SoltanshahiMCC06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SteindlSWLL06,
author = {Theodora M. Steindl and
Daniela Schuster and
Gerhard Wolber and
Christian Laggner and
Thierry Langer},
title = {High-throughput structure-based pharmacophore modelling as a basis
for successful parallel virtual screening},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {12},
pages = {703--715},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9066-y},
doi = {10.1007/S10822-006-9066-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SteindlSWLL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SukuruCMMHAMROGDPHCKK06,
author = {Sai Chetan K. Sukuru and
Thibaut Crepin and
Youli Milev and
Liesl C. Marsh and
Jonathan B. Hill and
Regan J. Anderson and
Jonathan C. Morris and
Anjali Rohatgi and
Gavin O'Mahony and
Morten Gr{\o}tli and
Franck Danel and
Malcolm G. P. Page and
Michael H{\"{a}}rtlein and
Stephen Cusack and
Michael A. Kron and
Leslie A. Kuhn},
title = {Discovering New Classes of \emph{Brugia malayi} Asparaginyl-tRNA Synthetase
Inhibitors and Relating Specificity to Conformational Change},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {3},
pages = {159--178},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9043-5},
doi = {10.1007/S10822-006-9043-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SukuruCMMHAMROGDPHCKK06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SzaleniecWTG06,
author = {Maciej Szaleniec and
Malgorzata Witko and
Ryszard Tadeusiewicz and
Jakub Goclon},
title = {Application of artificial neural networks and DFT-based parameters
for prediction of reaction kinetics of ethylbenzene dehydrogenase},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {3},
pages = {145--157},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9042-6},
doi = {10.1007/S10822-006-9042-6},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SzaleniecWTG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TondelAD06,
author = {Kristin T{\o}ndel and
Endre Anderssen and
Finn Drabl{\o}s},
title = {Protein Alpha Shape {(PAS)} Dock: {A} new gaussian-based score function
suitable for docking in homology modelled protein structures},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {3},
pages = {131--144},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9041-7},
doi = {10.1007/S10822-006-9041-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/TondelAD06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WankoHFE06,
author = {Marius Wanko and
Michael Hoffmann and
Thomas Frauenheim and
Marcus Elstner},
title = {Computational photochemistry of retinal proteins},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {7-8},
pages = {511--518},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9069-8},
doi = {10.1007/S10822-006-9069-8},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WankoHFE06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WolberDL06,
author = {Gerhard Wolber and
Alois A. Dornhofer and
Thierry Langer},
title = {Efficient overlay of small organic molecules using 3D pharmacophores},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {12},
pages = {773--788},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9078-7},
doi = {10.1007/S10822-006-9078-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WolberDL06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhangTLT06,
author = {Bing Zhang and
Vincent B. C. Tan and
Kian Meng Lim and
Tong Earn Tay},
title = {Molecular dynamics simulations on the inhibition of Cyclin-Dependent
Kinases 2 and 5 in the presence of activators},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {6},
pages = {395--404},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9081-z},
doi = {10.1007/S10822-006-9081-Z},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhangTLT06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhangZDSLZJ06,
author = {Zhenshan Zhang and
Mingyue Zheng and
Li Du and
Jianhua Shen and
Xiaomin Luo and
Weiliang Zhu and
Hualiang Jiang},
title = {Towards discovering dual functional inhibitors against both wild type
and {K103N} mutant {HIV-1} reverse transcriptases: molecular docking
and {QSAR} studies on 4, 1-benzoxazepinone analogues},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {5},
pages = {281--293},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9050-6},
doi = {10.1007/S10822-006-9050-6},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhangZDSLZJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhengYLLCZJ06,
author = {Mingyue Zheng and
Kunqian Yu and
Hong Liu and
Xiaomin Luo and
Kaixian Chen and
Weiliang Zhu and
Hualiang Jiang},
title = {{QSAR} analyses on avian influenza virus neuraminidase inhibitors
using CoMFA, CoMSIA, and {HQSAR}},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {9},
pages = {549--566},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9080-0},
doi = {10.1007/S10822-006-9080-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhengYLLCZJ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZieglerS06,
author = {Jan Ziegler and
Stephan Schwarzinger},
title = {Genetic algorithms as a tool for helix design - computational and
experimental studies on prion protein helix 1},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {1},
pages = {47--54},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9035-5},
doi = {10.1007/S10822-006-9035-5},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZieglerS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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