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@article{DBLP:journals/jcamd/Aguirre-ValderramaD08,
author = {Alonso Aguirre{-}Valderrama and
Jos{\'{e}} A. Dobado},
title = {{CAL3JHH:} a Java program to calculate the vicinal coupling constants
(\({}^{\mbox{3}}\) \emph{J} \({}_{\mbox{H, H}}\)) of organic molecules},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {12},
pages = {907--914},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9226-3},
doi = {10.1007/S10822-008-9226-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Aguirre-ValderramaD08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AlmericoTL08,
author = {Anna Maria Almerico and
Marco Tutone and
Antonino Lauria},
title = {Docking and multivariate methods to explore {HIV-1} drug-resistance:
a comparative analysis},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {5},
pages = {287--297},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9186-7},
doi = {10.1007/S10822-008-9186-7},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/AlmericoTL08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AmaroBM08,
author = {Rommie E. Amaro and
Riccardo Baron and
James Andrew McCammon},
title = {An improved relaxed complex scheme for receptor flexibility in computer-aided
drug design},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {9},
pages = {693--705},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9159-2},
doi = {10.1007/S10822-007-9159-2},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/AmaroBM08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AparoyRGRR08,
author = {P. Aparoy and
R. N. Reddy and
Lalitha Guruprasad and
M. Rami Reddy and
P. Reddanna},
title = {Homology modeling of 5-lipoxygenase and hints for better inhibitor
design},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {9},
pages = {611--619},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9180-0},
doi = {10.1007/S10822-008-9180-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/AparoyRGRR08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BasakMH08,
author = {Subhash C. Basak and
Denise R. Mills and
Douglas M. Hawkins},
title = {Predicting allergic contact dermatitis: a hierarchical structure-activity
relationship {(SAR)} approach to chemical classification using topological
and quantum chemical descriptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {339--343},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9202-y},
doi = {10.1007/S10822-008-9202-Y},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BasakMH08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Bersuker08,
author = {Isaac B. Bersuker},
title = {{QSAR} without arbitrary descriptors: the electron-conformational
method},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {423--430},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9191-x},
doi = {10.1007/S10822-008-9191-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Bersuker08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BharathamBKL08,
author = {Kavitha Bharatham and
Nagakumar Bharatham and
Yong Jung Kwon and
Keun Woo Lee},
title = {Molecular dynamics simulation study of {PTP1B} with allosteric inhibitor
and its application in receptor based pharmacophore modeling},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {12},
pages = {925--933},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9229-0},
doi = {10.1007/S10822-008-9229-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BharathamBKL08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BlockH08,
author = {John H. Block and
Douglas R. Henry},
title = {Evaluation of descriptors and classification schemes to predict cytochrome
substrates in terms of chemical information},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {385--392},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9176-9},
doi = {10.1007/S10822-008-9176-9},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BlockH08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BottegoniKTA08,
author = {Giovanni Bottegoni and
Irina Kufareva and
Maxim Totrov and
Ruben Abagyan},
title = {A new method for ligand docking to flexible receptors by dual alanine
scanning and refinement {(SCARE)}},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {5},
pages = {311--325},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9188-5},
doi = {10.1007/S10822-008-9188-5},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/BottegoniKTA08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Charton08,
author = {Marvin Charton},
title = {Philip S. Magee: a life in {QSAR}},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {335--337},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9153-8},
doi = {10.1007/S10822-007-9153-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Charton08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ChengCCK08,
author = {Mary Hongying Cheng and
Robert D. Coalson and
Michael Cascio and
Maria G. Kurnikova},
title = {Computational prediction of ion permeation characteristics in the
glycine receptor modified by photo-sensitive compounds},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {8},
pages = {563--570},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9200-0},
doi = {10.1007/S10822-008-9200-0},
timestamp = {Thu, 05 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ChengCCK08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ChoS08,
author = {Sung Jin Cho and
Yaxiong Sun},
title = {Visual exploration of structure-activity relationship using maximum
common framework},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {8},
pages = {571--578},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9206-7},
doi = {10.1007/S10822-008-9206-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ChoS08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Clark08,
author = {Robert D. Clark},
title = {Preface to the special issue in memory of Phil Magee},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {333},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9208-5},
doi = {10.1007/S10822-008-9208-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Clark08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Clark08a,
author = {Robert D. Clark},
title = {A ligand's-eye view of protein binding},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {507--521},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9177-8},
doi = {10.1007/S10822-008-9177-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Clark08a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ClarkW08,
author = {Robert D. Clark and
Daniel J. Webster{-}Clark},
title = {Managing bias in {ROC} curves},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {141--146},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9181-z},
doi = {10.1007/S10822-008-9181-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ClarkW08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ClevesJ08,
author = {Ann E. Cleves and
Ajay N. Jain},
title = {Effects of inductive bias on computational evaluations of ligand-based
modeling and on drug discovery},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {147--159},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9150-y},
doi = {10.1007/S10822-007-9150-Y},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ClevesJ08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ColombresGLANQLPE08,
author = {Marcela Colombres and
Jos{\'{e}} Antonio Garate and
Carlos F. Lagos and
Ra{\'{u}}l Araya{-}Secchi and
Patricia Norambuena and
Soledad Quiroz and
Luis Larrondo and
Tom{\'{a}}s P{\'{e}}rez{-}Acle and
Jaime Eyzaguirre},
title = {An eleven amino acid residue deletion expands the substrate specificity
of acetyl xylan esterase {II} {(AXE} {II)} from \emph{Penicillium
purpurogenum}},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {1},
pages = {19--28},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9149-4},
doi = {10.1007/S10822-007-9149-4},
timestamp = {Sun, 23 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ColombresGLANQLPE08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CuiMO08,
author = {Meng Cui and
Mihaly Mezei and
Roman Osman},
title = {Modeling dimerizations of transmembrane proteins using Brownian dynamics
simulations},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {8},
pages = {553--561},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9198-3},
doi = {10.1007/S10822-008-9198-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CuiMO08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DeebC08,
author = {Omar Deeb and
Brian W. Clare},
title = {{QSAR} of heterocyclic antifungal agents by flip regression},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {12},
pages = {885--895},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9223-6},
doi = {10.1007/S10822-008-9223-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DeebC08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DellOrcoB08,
author = {Daniele Dell'Orco and
Pier Giuseppe De Benedetti},
title = {Quantitative structure-activity relationship analysis of canonical
inhibitors of serine proteases},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {469--478},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9175-x},
doi = {10.1007/S10822-008-9175-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DellOrcoB08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DorfmanSMC08,
author = {Roman J. Dorfman and
Karl M. Smith and
Brian B. Masek and
Robert D. Clark},
title = {A knowledge-based approach to generating diverse but energetically
representative ensembles of ligand conformers},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {9},
pages = {681--691},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9156-5},
doi = {10.1007/S10822-007-9156-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DorfmanSMC08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Doweyko08,
author = {Arthur M. Doweyko},
title = {{QSAR:} dead or alive?},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {2},
pages = {81--89},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9162-7},
doi = {10.1007/S10822-007-9162-7},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Doweyko08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/EnyedyE08,
author = {Istvan J. Enyedy and
William J. Egan},
title = {Can we use docking and scoring for hit-to-lead optimization?},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {161--168},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9165-4},
doi = {10.1007/S10822-007-9165-4},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/EnyedyE08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FogelCPH08,
author = {Gary B. Fogel and
Mars Cheung and
Eric Pittman and
David Hecht},
title = {Modeling the inhibition of quadruple mutant \emph{Plasmodium falciparum}
dihydrofolate reductase by pyrimethamine derivatives},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {1},
pages = {29--38},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9152-9},
doi = {10.1007/S10822-007-9152-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FogelCPH08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GargB08,
author = {Rajni Garg and
Barun Bhhatarai},
title = {Possible allosteric interactions of monoindazole-substituted {P2}
cyclic urea analogues with wild-type and mutant {HIV-1} protease},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {10},
pages = {737--745},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9210-y},
doi = {10.1007/S10822-008-9210-Y},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/GargB08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GerlachBZ08,
author = {Christof Gerlach and
Howard Broughton and
Andrea Zaliani},
title = {FTree query construction for virtual screening: a statistical analysis},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {2},
pages = {111--118},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9178-7},
doi = {10.1007/S10822-008-9178-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GerlachBZ08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Gleeson08,
author = {Duangkamol Gleeson},
title = {A theoretical study of \emph{cis} - \emph{trans} isomerisation in
{H-ZSM5:} probing the impact of cluster size and zeolite framework
on energetics and structure},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {8},
pages = {579--585},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9207-6},
doi = {10.1007/S10822-008-9207-6},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/Gleeson08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GohdaH08,
author = {Keigo Gohda and
Toshio Hakoshima},
title = {A molecular mechanism of P-loop pliability of Rho-kinase investigated
by molecular dynamic simulation},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {11},
pages = {789--797},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9214-7},
doi = {10.1007/S10822-008-9214-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GohdaH08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GoodO08,
author = {Andrew C. Good and
Tudor I. Oprea},
title = {Optimization of {CAMD} techniques 3. Virtual screening enrichment
studies: a help or hindrance in tool selection?},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {169--178},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9167-2},
doi = {10.1007/S10822-007-9167-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GoodO08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GrontK08,
author = {Dominik Gront and
Andrzej Kolinski},
title = {Fast and accurate methods for predicting short-range constraints in
protein models},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {11},
pages = {783--788},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9213-8},
doi = {10.1007/S10822-008-9213-8},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GrontK08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Guha08,
author = {Rajarshi Guha},
title = {On the interpretation and interpretability of quantitative structure-activity
relationship models},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {12},
pages = {857--871},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9240-5},
doi = {10.1007/S10822-008-9240-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Guha08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GuhaS08,
author = {Rajarshi Guha and
Stephan C. Sch{\"{u}}rer},
title = {Utilizing high throughput screening data for predictive toxicology
models: protocols and application to {MLSCN} assays},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {367--384},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9192-9},
doi = {10.1007/S10822-008-9192-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GuhaS08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HawkinsWSN08,
author = {Paul C. D. Hawkins and
Gregory L. Warren and
A. Geoffrey Skillman and
Anthony Nicholls},
title = {How to do an evaluation: pitfalls and traps},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {179--190},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9166-3},
doi = {10.1007/S10822-007-9166-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HawkinsWSN08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HawkinsWSN08a,
author = {Paul C. D. Hawkins and
Gregory L. Warren and
A. Geoffrey Skillman and
Anthony Nicholls},
title = {How to do an evaluation: pitfalls and traps},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {191--192},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9201-z},
doi = {10.1007/S10822-008-9201-Z},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HawkinsWSN08a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HsiehWTGT08,
author = {Jui{-}Hua Hsieh and
Xiang S. Wang and
Denise G. Teotico and
Alexander Golbraikh and
Alexander Tropsha},
title = {Differentiation of AmpC beta-lactamase binders vs. decoys using classification
\emph{k} {NN} {QSAR} modeling and application of the {QSAR} classifier
to virtual screening},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {9},
pages = {593--609},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9199-2},
doi = {10.1007/S10822-008-9199-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HsiehWTGT08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/IllingworthPSR08,
author = {Christopher J. R. Illingworth and
Kevin E. B. Parkes and
Christopher R. Snell and
Christopher A. Reynolds},
title = {Quantitative measurement of protease ligand conformation},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {2},
pages = {105--109},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9173-z},
doi = {10.1007/S10822-008-9173-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/IllingworthPSR08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Irwin08,
author = {John J. Irwin},
title = {Community benchmarks for virtual screening},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {193--199},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9189-4},
doi = {10.1007/S10822-008-9189-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Irwin08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Jain08,
author = {Ajay N. Jain},
title = {Bias, reporting, and sharing: computational evaluations of docking
methods},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {201--212},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9151-x},
doi = {10.1007/S10822-007-9151-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Jain08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/JainN08,
author = {Ajay N. Jain and
Anthony Nicholls},
title = {Recommendations for evaluation of computational methods},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {133--139},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9196-5},
doi = {10.1007/S10822-008-9196-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/JainN08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KharkarRD08,
author = {Prashant Suresh Kharkar and
Maarten E. A. Reith and
Aloke K. Dutta},
title = {Three-dimensional quantitative structure-activity relationship {(3D}
{QSAR)} and pharmacophore elucidation of tetrahydropyran derivatives
as serotonin and norepinephrine transporter inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {1},
pages = {1--17},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9146-7},
doi = {10.1007/S10822-007-9146-7},
timestamp = {Tue, 12 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KharkarRD08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KirchmairMDWL08,
author = {Johannes Kirchmair and
Patrick Markt and
Simona Distinto and
Gerhard Wolber and
Thierry Langer},
title = {Evaluation of the performance of 3D virtual screening protocols: {RMSD}
comparisons, enrichment assessments, and decoy selection - What can
we learn from earlier mistakes?},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {213--228},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9163-6},
doi = {10.1007/S10822-007-9163-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KirchmairMDWL08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KuzminAM08,
author = {Victor Kuzmin and
Anatoly G. Artemenko and
Eugene N. Muratov},
title = {Hierarchical {QSAR} technology based on the Simplex representation
of molecular structure},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {403--421},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9179-6},
doi = {10.1007/S10822-008-9179-6},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KuzminAM08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KuzminMAGQL08,
author = {Victor Kuzmin and
Eugene N. Muratov and
Anatoly G. Artemenko and
Leonid Gorb and
Mo Qasim and
Jerzy Leszczynski},
title = {The effects of characteristics of substituents on toxicity of the
nitroaromatics: HiT {QSAR} study},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {10},
pages = {747--759},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9211-x},
doi = {10.1007/S10822-008-9211-X},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KuzminMAGQL08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LeiDLLRY08,
author = {Beilei Lei and
Juan Du and
Shuyan Li and
Huanxiang Liu and
Yueying Ren and
Xiaojun Yao},
title = {Comparative molecular field analysis (CoMFA) and comparative molecular
similarity indices analysis (CoMSIA) of thiazolone derivatives as
hepatitis {C} virus {NS5B} polymerase allosteric inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {10},
pages = {711--725},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9230-7},
doi = {10.1007/S10822-008-9230-7},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LeiDLLRY08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LernerMC08,
author = {Michael G. Lerner and
Kristin L. Meagher and
Heather A. Carlson},
title = {Automated clustering of probe molecules from solvent mapping of protein
surfaces: new algorithms applied to hot-spot mapping and structure-based
drug design},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {10},
pages = {727--736},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9231-6},
doi = {10.1007/S10822-008-9231-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LernerMC08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LiSFSZWH08,
author = {Haiyan Li and
Jin Sun and
Xiaowen Fan and
Xiaofan Sui and
Lan Zhang and
Yongjun Wang and
Zhonggui He},
title = {Considerations and recent advances in {QSAR} models for cytochrome
P450-mediated drug metabolism prediction},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {11},
pages = {843--855},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9225-4},
doi = {10.1007/S10822-008-9225-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LiSFSZWH08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Liebeschuetz08,
author = {John W. Liebeschuetz},
title = {Evaluating docking programs: keeping the playing field level},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {229--238},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9169-8},
doi = {10.1007/S10822-008-9169-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Liebeschuetz08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LiuKGSEHT08,
author = {Jianzhong Liu and
Petra Kern and
G. Frank Gerberick and
Osvaldo Andrade Santos{-}Filho and
Emilio Xavier Esposito and
Anton J. Hopfinger and
Yufeng J. Tseng},
title = {Categorical {QSAR} models for skin sensitization based on local lymph
node assay measures and both ground and excited state 4D-fingerprint
descriptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {345--366},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9190-y},
doi = {10.1007/S10822-008-9190-Y},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LiuKGSEHT08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Marrero-PonceMRGJMEBPNGTVA08,
author = {Yovani Marrero{-}Ponce and
Alfredo Meneses{-}Marcel and
Oscar Miguel Rivera{-}Borroto and
Ram{\'{o}}n Garc{\'{\i}}a{-}Domenech and
Jes{\'{u}}s Vicente de Juli{\'{a}}n{-}Ortiz and
Alina Montero{-}Torres and
Jos{\'{e}} Antonio Escario and
Alicia G{\'{o}}mez Barrio and
David Montero Pereira and
Juan Jos{\'{e}} Nogal and
Ricardo Grau and
Francisco Torrens and
Christian Vogel and
Vicente J. Ar{\'{a}}n},
title = {Bond-based linear indices in {QSAR:} computational discovery of novel
anti-trichomonal compounds},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {8},
pages = {523--540},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9171-1},
doi = {10.1007/S10822-008-9171-1},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/Marrero-PonceMRGJMEBPNGTVA08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Nicholls08,
author = {Anthony Nicholls},
title = {What do we know and when do we know it?},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {239--255},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9170-2},
doi = {10.1007/S10822-008-9170-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Nicholls08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NordlingKJP08,
author = {Erik Nordling and
Yvonne Kallberg and
Jan Johansson and
Bengt Persson},
title = {Molecular dynamics studies of {\(\alpha\)}-helix stability in fibril-forming
peptides},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {1},
pages = {53--58},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9155-6},
doi = {10.1007/S10822-007-9155-6},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NordlingKJP08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ObrezanovaGCS08,
author = {Olga Obrezanova and
Joelle M. R. Gola and
Edmund J. Champness and
Matthew D. Segall},
title = {Automatic {QSAR} modeling of {ADME} properties: blood-brain barrier
penetration and aqueous solubility},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {431--440},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9193-8},
doi = {10.1007/S10822-008-9193-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ObrezanovaGCS08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PanduranganN08,
author = {Arun Prasad Pandurangan and
Gautham Namasivayam},
title = {A new peptide docking strategy using a mean field technique with mutually
orthogonal Latin square sampling},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {11},
pages = {815--829},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9216-5},
doi = {10.1007/S10822-008-9216-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PanduranganN08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ParkKLA08,
author = {Dong Sun Park and
Jae Min Kim and
Young Bok Lee and
Chang Ho Ahn},
title = {{QSID} Tool: a new three-dimensional {QSAR} environmental tool},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {12},
pages = {873--883},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9219-2},
doi = {10.1007/S10822-008-9219-2},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ParkKLA08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PhamJ08,
author = {Tuan A. Pham and
Ajay N. Jain},
title = {Customizing scoring functions for docking},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {5},
pages = {269--286},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9174-y},
doi = {10.1007/S10822-008-9174-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PhamJ08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PotemkinG08,
author = {Vladimir Potemkin and
Maria A. Grishina},
title = {A new paradigm for pattern recognition of drugs},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {489--505},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9203-x},
doi = {10.1007/S10822-008-9203-X},
timestamp = {Wed, 12 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PotemkinG08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PoulsenWLBTDTTSGONGB08,
author = {Anders Poulsen and
Anthony William and
Angeline Lee and
St{\'{e}}phanie Blanchard and
Eeling Teo and
Weiping Deng and
Noah Tu and
Evelyn Tan and
Eric Sun and
Kay Lin Goh and
Wai Chung Ong and
Chee Pang Ng and
Kee Chuan Goh and
Zahid Bonday},
title = {Structure-based design of Aurora {A} {\&} {B} inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {12},
pages = {897--906},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9224-5},
doi = {10.1007/S10822-008-9224-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PoulsenWLBTDTTSGONGB08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Purvis08,
author = {George D. Purvis},
title = {Size-intensive descriptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {461--468},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9209-4},
doi = {10.1007/S10822-008-9209-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Purvis08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RaoSGRSF08,
author = {Shashidhar N. Rao and
Paul C. Sanschagrin and
Jeremy R. Greenwood and
Matthew P. Repasky and
Woody Sherman and
Ramy Farid},
title = {Improving database enrichment through ensemble docking},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {9},
pages = {621--627},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9182-y},
doi = {10.1007/S10822-008-9182-Y},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/RaoSGRSF08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RebehmedBTM08,
author = {Joseph Rebehmed and
Florent Barbault and
C{\'{a}}tia Teixeira and
Fran{\c{c}}ois Maurel},
title = {2D and 3D {QSAR} studies of diarylpyrimidine {HIV-1} reverse transcriptase
inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {11},
pages = {831--841},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9217-4},
doi = {10.1007/S10822-008-9217-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RebehmedBTM08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ReidSZS08,
author = {Darryl Reid and
Bashir Sadjad and
Zsolt Zsoldos and
Anik{\'{o}} Simon},
title = {{LASSO} - ligand activity by surface similarity order: a new tool
for ligand based virtual screening},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {479--487},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9164-5},
doi = {10.1007/S10822-007-9164-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ReidSZS08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SapreGPS08,
author = {Nitin S. Sapre and
Swagata Gupta and
Nilanjana Pancholi and
Neelima Sapre},
title = {Molecular docking studies on tetrahydroimidazo-[4, 5, 1-jk][1, 4]-benzodiazepinone
{(TIBO)} derivatives as {HIV-1} {NNRT} inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {2},
pages = {69--80},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9161-8},
doi = {10.1007/S10822-007-9161-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SapreGPS08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SchullerSFTBSGS08,
author = {Andreas Sch{\"{u}}ller and
Marcel Suhartono and
Uli Fechner and
Yusuf Tanrikulu and
Sven Breitung and
Ute Scheffer and
Michael W. G{\"{o}}bel and
Gisbert Schneider},
title = {The concept of template-based de novo design from drug-derived molecular
fragments and its application to {TAR} {RNA}},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {2},
pages = {59--68},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9157-4},
doi = {10.1007/S10822-007-9157-4},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SchullerSFTBSGS08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SheridanMC08,
author = {Robert P. Sheridan and
Georgia B. McGaughey and
Wendy D. Cornell},
title = {Multiple protein structures and multiple ligands: effects on the apparent
goodness of virtual screening results},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {257--265},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9168-9},
doi = {10.1007/S10822-008-9168-9},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SheridanMC08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SparksCDAMDG08,
author = {Thomas C. Sparks and
Gary D. Crouse and
James E. Dripps and
Peter Anzeveno and
Jacek Martynow and
Carl V. DeAmicis and
James Gifford},
title = {Neural network-based {QSAR} and insecticide discovery: spinetoram},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {393--401},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9205-8},
doi = {10.1007/S10822-008-9205-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SparksCDAMDG08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Stanton08,
author = {David T. Stanton},
title = {On the importance of topological descriptors in understanding structure-property
relationships},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {6-7},
pages = {441--460},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9204-9},
doi = {10.1007/S10822-008-9204-9},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Stanton08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/StephenVBSB08,
author = {Preyesh Stephen and
Ramachandran Vijayan and
Audesh Bhat and
Naidu Subbarao and
R. N. K. Bamezai},
title = {Molecular modeling on pyruvate phosphate dikinase of \emph{Entamoeba
histolytica} and in silico virtual screening for novel inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {9},
pages = {647--660},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9130-2},
doi = {10.1007/S10822-007-9130-2},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/StephenVBSB08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Stouch08,
author = {Terry R. Stouch},
title = {Editorial: Special Issue on "Evaluation of Computational Methods"},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {3-4},
pages = {131},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9197-4},
doi = {10.1007/S10822-008-9197-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Stouch08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Stouch08a,
author = {Terry R. Stouch},
title = {Editorial: Contributions by Wendy Warr},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {5},
pages = {267},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9184-9},
doi = {10.1007/S10822-008-9184-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Stouch08a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SunSLJC08,
author = {Yanhua Sun and
Bin Shen and
Zhonghua Lu and
Zhong Jin and
Xuebin Chi},
title = {GridMol: a grid application for molecular modeling and visualization},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {2},
pages = {119--129},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9183-x},
doi = {10.1007/S10822-008-9183-X},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SunSLJC08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ThompsonDNHJF08,
author = {David C. Thompson and
Rajiah Aldrin Denny and
Ramaswamy Nilakantan and
Christine Humblet and
Diane Joseph{-}McCarthy and
Eric Feyfant},
title = {{CONFIRM:} connecting fragments found in receptor molecules},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {10},
pages = {761--772},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9221-8},
doi = {10.1007/S10822-008-9221-8},
timestamp = {Fri, 22 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ThompsonDNHJF08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TsaiCS08,
author = {Li{-}Chu Tsai and
Yi{-}Ning Chen and
Lie{-}Fen Shyur},
title = {Structural modeling of glucanase-substrate complexes suggests a conserved
tyrosine is involved in carbohydrate recognition in plant 1, 3-1,
4-{\(\beta\)}-d-glucanases},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {12},
pages = {915--923},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9228-1},
doi = {10.1007/S10822-008-9228-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/TsaiCS08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/VermaKPKMC08,
author = {Jitender Verma and
Vijay M. Khedkar and
Arati Prabhu and
Santosh A. Khedkar and
Alpeshkumar K. Malde and
Evans C. Coutinho},
title = {A comprehensive analysis of the thermodynamic events involved in ligand-receptor
binding using CoRIA and its variants},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {2},
pages = {91--104},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9172-0},
doi = {10.1007/S10822-008-9172-0},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/VermaKPKMC08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr08,
author = {Wendy A. Warr},
title = {{RIP} {MDL} information systems. Is this really the beginning of a
new era?},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {5},
pages = {327--331},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9185-8},
doi = {10.1007/S10822-008-9185-8},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Warr08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr08a,
author = {Wendy A. Warr},
title = {A grand vision for configurable science and minimizing the loss model},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {8},
pages = {587--591},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9222-7},
doi = {10.1007/S10822-008-9222-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Warr08a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr08b,
author = {Wendy A. Warr},
title = {Future structural genomics initiatives: an interview with Helen Berman,
director of the Protein Data Bank},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {10},
pages = {707--710},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9234-3},
doi = {10.1007/S10822-008-9234-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Warr08b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WendtC08,
author = {Bernd Wendt and
Richard D. Cramer},
title = {Quantitative Series Enrichment Analysis {(QSEA):} a novel procedure
for 3D-QSAR analysis},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {8},
pages = {541--551},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9195-6},
doi = {10.1007/S10822-008-9195-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WendtC08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WilliamsF08,
author = {Christopher I. Williams and
Miklos Feher},
title = {The effect of numerical error on the reproducibility of molecular
geometry optimizations},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {1},
pages = {39--51},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9154-7},
doi = {10.1007/S10822-007-9154-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WilliamsF08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/XueLDLG08,
author = {Chao{-}Bin Xue and
Wan{-}Chun Luo and
Qi Ding and
Shou{-}Zhu Liu and
Xing{-}Xiang Gao},
title = {Quantitative structure-activity relationship studies of mushroom tyrosinase
inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {5},
pages = {299--309},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9187-6},
doi = {10.1007/S10822-008-9187-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/XueLDLG08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/YangM08,
author = {Ami Yi{-}Ching Yang and
Ricardo L. Mancera},
title = {Molecular dynamics simulations of ligand-induced backbone conformational
changes in the binding site of the periplasmic lysine-, arginine-,
ornithine-binding protein},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {11},
pages = {799--814},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9215-6},
doi = {10.1007/S10822-008-9215-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/YangM08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhangZR08,
author = {Xinyuan Zhang and
Nan Zheng and
Gus R. Rosania},
title = {Simulation-based cheminformatic analysis of organelle-targeted molecules:
lysosomotropic monobasic amines},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {9},
pages = {629--645},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9194-7},
doi = {10.1007/S10822-008-9194-7},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhangZR08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhaoS08,
author = {Yong Zhao and
Michel F. Sanner},
title = {Protein-ligand docking with multiple flexible side chains},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {9},
pages = {673--679},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9148-5},
doi = {10.1007/S10822-007-9148-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhaoS08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhengZ08,
author = {Fang Zheng and
Chang{-}Guo Zhan},
title = {Rational design of an enzyme mutant for anti-cocaine therapeutics},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {9},
pages = {661--671},
year = {2008},
url = {https://doi.org/10.1007/s10822-007-9144-9},
doi = {10.1007/S10822-007-9144-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhengZ08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhuCLLL08,
author = {Jingchuan Zhu and
Jie Cheng and
Zhouxiong Liao and
Zhonghong Lai and
Bo Liu},
title = {Investigation of structures and properties of cyclic peptide nanotubes
by experiment and molecular dynamics},
journal = {J. Comput. Aided Mol. Des.},
volume = {22},
number = {11},
pages = {773--781},
year = {2008},
url = {https://doi.org/10.1007/s10822-008-9212-9},
doi = {10.1007/S10822-008-9212-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhuCLLL08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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