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@article{DBLP:journals/jcamd/BaellFGNM01,
author = {Jonathan B. Baell and
Stewart A. Forsyth and
Robert W. Gable and
Raymond S. Norton and
Roger J. Mulder},
title = {Design and synthesis of type-III mimetics of omega-conotoxin {GVIA}},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {12},
pages = {1119--1136},
year = {2001},
url = {https://doi.org/10.1023/A:1015930031890},
doi = {10.1023/A:1015930031890},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BaellFGNM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BegerW01,
author = {Richard D. Beger and
Jon G. Wilkes},
title = {Developing 13C {NMR} quantitative spectrometric data-activity relationship
{(QSDAR)} models of steroid binding to the corticosteroid binding
globulin},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {7},
pages = {659--669},
year = {2001},
url = {https://doi.org/10.1023/A:1011959120313},
doi = {10.1023/A:1011959120313},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BegerW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BernardiGBC01,
author = {Anna Bernardi and
Marta Galgano and
Laura Belvisi and
Giorgio Colombo},
title = {Simulation of carbohydrate-protein interactions: Computer-aided design
of a second generation {GM1} mimic},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {2},
pages = {117--128},
year = {2001},
url = {https://doi.org/10.1023/A:1008145830153},
doi = {10.1023/A:1008145830153},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BernardiGBC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BertelliEKBHG01,
author = {Massimo Bertelli and
Eman El{-}Bastawissy and
Michael H. Knaggs and
Michael P. Barrett and
Stefania Hanau and
Ian H. Gilbert},
title = {Selective inhibition of 6-phosphogluconate dehydrogenase from Trypanosoma
brucei},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {5},
pages = {465--475},
year = {2001},
url = {https://doi.org/10.1023/A:1011196508214},
doi = {10.1023/A:1011196508214},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BertelliEKBHG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Bitetti-PutzerJHK01,
author = {Ryan Bitetti{-}Putzer and
Diane Joseph{-}McCarthy and
James M. Hogle and
Martin Karplus},
title = {Functional group placement in protein binding sites: a comparison
of {GRID} and {MCSS}},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {10},
pages = {935--960},
year = {2001},
url = {https://doi.org/10.1023/A:1014309222984},
doi = {10.1023/A:1014309222984},
timestamp = {Fri, 22 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/Bitetti-PutzerJHK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Bostrom01,
author = {Jonas Bostr{\"{o}}m},
title = {Reproducing the conformations of protein-bound ligands: {A} critical
evaluation of several popular conformational searching tools},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {12},
pages = {1137--1152},
year = {2001},
url = {https://doi.org/10.1023/A:1015930826903},
doi = {10.1023/A:1015930826903},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/Bostrom01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BronowskaCLEOS01,
author = {Agnieszka Bronowska and
Zdzislaw Chilmonczyk and
Andrzej Les and
{\O}yvind Edvardsen and
Roy {\O}stensen and
Ingebrigt Sylte},
title = {Molecular dynamics of 5-HT1A and 5-HT2A serotonin receptors with methylated
buspirone analogues},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {11},
pages = {1005--1023},
year = {2001},
url = {https://doi.org/10.1023/A:1014856107486},
doi = {10.1023/A:1014856107486},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BronowskaCLEOS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BywaterTV01,
author = {Robert P. Bywater and
David Thomas and
Gert Vriend},
title = {A sequence and structural study of transmembrane helices},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {6},
pages = {533--552},
year = {2001},
url = {https://doi.org/10.1023/A:1011197908960},
doi = {10.1023/A:1011197908960},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BywaterTV01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CollFVDM01,
author = {Miguel Coll and
Juan Frau and
Bartolom{\'{e}} Vilanova and
Josefa Donoso and
Francisco Mu{\~{n}}oz},
title = {Electrostatic and structural similarity of classical and non-classical
lactam compounds},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {9},
pages = {819--833},
year = {2001},
url = {https://doi.org/10.1023/A:1013123702720},
doi = {10.1023/A:1013123702720},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/CollFVDM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CruzC01,
author = {Xavier de la Cruz and
Miquel Calvo},
title = {Use of surface area computations to describe atom-atom interactions},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {6},
pages = {521--532},
year = {2001},
url = {https://doi.org/10.1023/A:1011133332333},
doi = {10.1023/A:1011133332333},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CruzC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DavidLG01,
author = {Laurent David and
Ray Luo and
Michael K. Gilson},
title = {Ligand-receptor docking with the Mining Minima optimizer},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {2},
pages = {157--171},
year = {2001},
url = {https://doi.org/10.1023/A:1008128723048},
doi = {10.1023/A:1008128723048},
timestamp = {Mon, 24 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DavidLG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Doytchinova01,
author = {Irini A. Doytchinova},
title = {CoMFA-based comparison of two models of binding site on adenosine
{A1} receptor},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {1},
pages = {29--39},
year = {2001},
url = {https://doi.org/10.1023/A:1011150120831},
doi = {10.1023/A:1011150120831},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Doytchinova01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DuartGAG01,
author = {M. J. Duart and
Ram{\'{o}}n Garc{\'{\i}}a{-}Domenech and
G. M. Ant{\'{o}}n{-}Fos and
Jorge G{\'{a}}lvez},
title = {Optimization of a mathematical topological pattern for the prediction
of antihistaminic activity},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {6},
pages = {561--572},
year = {2001},
url = {https://doi.org/10.1023/A:1011115824070},
doi = {10.1023/A:1011115824070},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DuartGAG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DucrotAW01,
author = {Pierre Ducrot and
Charles R. Andrianjara and
Roger Wrigglesworth},
title = {CoMFA and CoMSIA 3D-quantitative structure-activity relationship model
on benzodiazepine derivatives, inhibitors of phosphodiesterase {IV}},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {9},
pages = {767--785},
year = {2001},
url = {https://doi.org/10.1023/A:1013104713913},
doi = {10.1023/A:1013104713913},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DucrotAW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/EwingMSK01,
author = {Todd J. A. Ewing and
Shingo Makino and
A. Geoffrey Skillman and
Irwin D. Kuntz},
title = {{DOCK} 4.0: Search strategies for automated molecular docking of flexible
molecule databases},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {5},
pages = {411--428},
year = {2001},
url = {https://doi.org/10.1023/A:1011115820450},
doi = {10.1023/A:1011115820450},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/EwingMSK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FeherS01,
author = {Miklos Feher and
Jonathan M. Schmidt},
title = {Identifying potential binding modes and explaining partitioning behavior
using flexible alignments and multidimensional scaling},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {12},
pages = {1065--1083},
year = {2001},
url = {https://doi.org/10.1023/A:1015941316283},
doi = {10.1023/A:1015941316283},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FeherS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FilipponiCTCF01,
author = {Enrica Filipponi and
Gabriele Cruciani and
Oriana Tabarrini and
Violetta Cecchetti and
Arnaldo Fravolini},
title = {{QSAR} study and VolSurf characterization of anti-HIV quinolone library},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {3},
pages = {203--217},
year = {2001},
url = {https://doi.org/10.1023/A:1008132801840},
doi = {10.1023/A:1008132801840},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FilipponiCTCF01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FilizolaVL01,
author = {Marta Filizola and
Hugo O. Villar and
Gilda H. Loew},
title = {Differentiation of delta, {\(\mathrm{\mu}\)}, and kappa opioid receptor
agonists based on pharmacophore development and computed physicochemical
properties},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {4},
pages = {297--307},
year = {2001},
url = {https://doi.org/10.1023/A:1011187320095},
doi = {10.1023/A:1011187320095},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FilizolaVL01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FuretMMF01,
author = {Pascal Furet and
Thomas Meyer and
Peer R. E. Mittl and
Heinz Fretz},
title = {Identification of cylin-dependent kinase 1 inhibitors of a new chemical
type by structure-based design and database searching},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {5},
pages = {489--495},
year = {2001},
url = {https://doi.org/10.1023/A:1011128510728},
doi = {10.1023/A:1011128510728},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FuretMMF01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GallegosRGC01,
author = {Ana Gallegos Saliner and
David Robert and
Xavier Giron{\'{e}}s and
Ramon Carb{\'{o}}{-}Dorca},
title = {Structure-toxicity relationships of polycyclic aromatic hydrocarbons
using molecular quantum similarity},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {1},
pages = {67--80},
year = {2001},
url = {https://doi.org/10.1023/A:1011150003086},
doi = {10.1023/A:1011150003086},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GallegosRGC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GieldonKSC01,
author = {Artur Gieldon and
Rajmund Kazmierkiewicz and
Rafal Slusarz and
Jerzy Ciarkowski},
title = {Molecular modeling of interactions of the non-peptide antagonist {YM087}
with the human vasopressin V1a, {V2} receptors and with oxytocin receptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {12},
pages = {1085--1104},
year = {2001},
url = {https://doi.org/10.1023/A:1015905822671},
doi = {10.1023/A:1015905822671},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GieldonKSC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GironesGC01,
author = {Xavier Giron{\'{e}}s and
Ana Gallegos Saliner and
Ramon Carb{\'{o}}{-}Dorca},
title = {Antimalarial activity of synthetic 1, 2, 4-trioxanes and cyclic peroxy
ketals, a quantum similarity study},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {12},
pages = {1053--1063},
year = {2001},
url = {https://doi.org/10.1023/A:1015917510236},
doi = {10.1023/A:1015917510236},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GironesGC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GuptaSM01,
author = {Sunil Gupta and
Manjit Singh and
A. K. Madan},
title = {Predicting anti-HIV activity: computational approach using a novel
topological descriptor},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {7},
pages = {671--678},
year = {2001},
url = {https://doi.org/10.1023/A:1011964003474},
doi = {10.1023/A:1011964003474},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GuptaSM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HanessianMT01,
author = {Stephen Hanessian and
Nicolas Moitessier and
Eric Therrien},
title = {A comparative docking study and the design of potentially selective
{MMP} inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {10},
pages = {873--881},
year = {2001},
url = {https://doi.org/10.1023/A:1014356529909},
doi = {10.1023/A:1014356529909},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HanessianMT01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HannongbuaPP01,
author = {Supa Hannongbua and
Sirikanok Prasithichokekul and
Pornpan Pungpo},
title = {Conformational analysis of nevirapine, a non-nucleoside {HIV-1} reverse
transcriptase inhibitor, based on quantum mechanical calculations},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {11},
pages = {997--1004},
year = {2001},
url = {https://doi.org/10.1023/A:1014881723431},
doi = {10.1023/A:1014881723431},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HannongbuaPP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HeadRLFJCKd01,
author = {Martha S. Head and
M. Dominic Ryan and
Dennis Lee and
Yanhong Feng and
Cheryl A. Janson and
Nestor O. Concha and
Paul M. Keller and
Walter E. deWolf Jr.},
title = {Structure-based combinatorial library design: Discovery of non-peptidic
inhibitors of caspases 3 and 8},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {12},
pages = {1105--1117},
year = {2001},
url = {https://doi.org/10.1023/A:1015976725743},
doi = {10.1023/A:1015976725743},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HeadRLFJCKd01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HenriquesFRMBGMNR01,
author = {Elsa S. Henriques and
Wely B. Floriano and
Nathalie Reuter and
Andr{\'{e}} Melo and
David Brown and
Jos{\'{e}} A. N. F. Gomes and
Bernard Maigret and
Marco A. C. Nascimento and
Maria Jo{\~{a}}o Ramos},
title = {The search for a new model structure of beta-Factor XIIa},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {4},
pages = {309--322},
year = {2001},
url = {https://doi.org/10.1023/A:1011128521816},
doi = {10.1023/A:1011128521816},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HenriquesFRMBGMNR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HowellSHSKZ01,
author = {Elizabeth E. Howell and
Ushma Shukla and
Stephanie N. Hicks and
R. Derike Smiley and
Leslie A. Kuhn and
Maria I. Zavodszky},
title = {One site fits both: {A} model for the ternary complex of folate +
{NADPH} in {R67} dihydrofolate reductase, a {D2} symmetric enzyme},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {11},
pages = {1035--1052},
year = {2001},
url = {https://doi.org/10.1023/A:1014824725891},
doi = {10.1023/A:1014824725891},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HowellSHSKZ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HuangL01,
author = {Ming{-}Ju Huang and
Jerzy Leszczynski},
title = {An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {4},
pages = {323--333},
year = {2001},
url = {https://doi.org/10.1023/A:1011187218375},
doi = {10.1023/A:1011187218375},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HuangL01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KaznessisSB01,
author = {Yiannis N. Kaznessis and
Mark E. Snow and
C. John Blankley},
title = {Prediction of blood-brain partitioning using Monte Carlo simulations
of molecules in water},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {8},
pages = {697--708},
year = {2001},
url = {https://doi.org/10.1023/A:1012240703377},
doi = {10.1023/A:1012240703377},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KaznessisSB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KelloggBA01,
author = {Glen Eugene Kellogg and
James C. Burnett and
Donald J. Abraham},
title = {Very empirical treatment of solvation and entropy: a force field derived
from Log Po/w},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {4},
pages = {381--393},
year = {2001},
url = {https://doi.org/10.1023/A:1011136228678},
doi = {10.1023/A:1011136228678},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KelloggBA01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Keseru01,
author = {Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {A virtual high throughput screen for high affinity cytochrome P450cam
substrates. Implications for in silico prediction of drug metabolism},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {7},
pages = {649--657},
year = {2001},
url = {https://doi.org/10.1023/A:1011911204383},
doi = {10.1023/A:1011911204383},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Keseru01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Kim01,
author = {Ki H. Kim},
title = {Thermodynamic aspects of hydrophobicity and biological {QSAR}},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {4},
pages = {367--380},
year = {2001},
url = {https://doi.org/10.1023/A:1011163527770},
doi = {10.1023/A:1011163527770},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Kim01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KingSD01,
author = {Ross D. King and
Ashwin Srinivasan and
Luc Dehaspe},
title = {Warmr: a data mining tool for chemical data},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {2},
pages = {173--181},
year = {2001},
url = {https://doi.org/10.1023/A:1008171016861},
doi = {10.1023/A:1008171016861},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KingSD01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KlamtEH01,
author = {Andreas Klamt and
Frank Eckert and
Martin Hornig},
title = {{COSMO-RS:} {A} novel view to physiological solvation and partition
questions},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {4},
pages = {355--365},
year = {2001},
url = {https://doi.org/10.1023/A:1011111506388},
doi = {10.1023/A:1011111506388},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KlamtEH01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LeeB01,
author = {Keun Woo Lee and
James M. Briggs},
title = {Comparative molecular field analysis (CoMFA) study of epothilones
- tubulin depolymerization inhibitors: Pharmacophore development using
3D {QSAR} methods},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {1},
pages = {41--55},
year = {2001},
url = {https://doi.org/10.1023/A:1011140723828},
doi = {10.1023/A:1011140723828},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LeeB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LivingstoneFHS01,
author = {David J. Livingstone and
Martyn G. Ford and
Jarmo J. Huuskonen and
David W. Salt},
title = {Simultaneous prediction of aqueous solubility and octanol/water partition
coefficient based on descriptors derived from molecular structure},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {8},
pages = {741--752},
year = {2001},
url = {https://doi.org/10.1023/A:1012284411691},
doi = {10.1023/A:1012284411691},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LivingstoneFHS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Lopez-RodriguezMBOCP01,
author = {Mar{\'{\i}}a L. L{\'{o}}pez{-}Rodr{\'{\i}}guez and
Marta Murcia and
Bellinda Benham{\'{u}} and
Mireia Olivella and
Mercedes Campillo and
Leonardo Pardo},
title = {Computational Model of the Complex between {GR113808} and the 5-HT4
Receptor Guided by Site-Directed Mutagenesis and the Crystal Structure
of Rhodopsin},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {11},
pages = {1025--1033},
year = {2001},
url = {https://doi.org/10.1023/A:1014895611874},
doi = {10.1023/A:1014895611874},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Lopez-RodriguezMBOCP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MakhijaK01,
author = {Mahindra T. Makhija and
Vithal M. Kulkarni},
title = {Molecular electrostatic potentials as input for the alignment of {HIV-1}
integrase inhibitors in 3D {QSAR}},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {11},
pages = {961--978},
year = {2001},
url = {https://doi.org/10.1023/A:1014888730876},
doi = {10.1023/A:1014888730876},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MakhijaK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MakinoKTTTS01,
author = {Shingo Makino and
Takashi Kayahara and
Kazumi Tashiro and
Mitsuo Takahashi and
Takashi Tsuji and
Masataka Shoji},
title = {Discovery of a novel serine protease inhibitor utilizing a structure-based
and experimental selection of fragments technique},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {6},
pages = {553--559},
year = {2001},
url = {https://doi.org/10.1023/A:1011196407163},
doi = {10.1023/A:1011196407163},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MakinoKTTTS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MannholdW01,
author = {Raimund Mannhold and
Han van de Waterbeemd},
title = {Substructure and whole molecule approaches for calculating log {P}},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {4},
pages = {337--354},
year = {2001},
url = {https://doi.org/10.1023/A:1011107422318},
doi = {10.1023/A:1011107422318},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MannholdW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MasAMOLAQ01,
author = {Jos{\'{e}} M. Mas and
Patrick Aloy and
Marc A. Mart{\'{\i}}{-}Renom and
Baldomero Oliva and
R. de Llorens and
Francesc X. Avil{\'{e}}s and
Enrique Querol},
title = {Classification of protein disulphide-bridge topologies},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {5},
pages = {477--487},
year = {2001},
url = {https://doi.org/10.1023/A:1011164224144},
doi = {10.1023/A:1011164224144},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MasAMOLAQ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MelaniGAB01,
author = {Fabrizio Melani and
Paola Gratteri and
Michele Adamo and
Claudia Bonaccini},
title = {{FILO} (Field Interaction Ligand Optimization): {A} simplex strategy
for searching the optimal ligand interaction field in drug design},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {1},
pages = {57--66},
year = {2001},
url = {https://doi.org/10.1023/A:1011178027463},
doi = {10.1023/A:1011178027463},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MelaniGAB01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MendesBCS01,
author = {Joaquim Mendes and
Ant{\'{o}}nio M. Baptista and
Maria Arm{\'{e}}nia Carrondo and
Cl{\'{a}}udio M. Soares},
title = {Implicit solvation in the self-consistent mean field theory method:
sidechain modelling and prediction of folding free energies of protein
mutants},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {8},
pages = {721--740},
year = {2001},
url = {https://doi.org/10.1023/A:1012279810260},
doi = {10.1023/A:1012279810260},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MendesBCS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MillsEPD01,
author = {J. E. J. Mills and
Iwan J. P. de Esch and
Tim D. J. Perkins and
Philip M. Dean},
title = {Slate: {A} method for the superposition of flexible ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {1},
pages = {81--96},
year = {2001},
url = {https://doi.org/10.1023/A:1011102129244},
doi = {10.1023/A:1011102129244},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MillsEPD01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MusumarraCCF01,
author = {Giuseppe Musumarra and
Daniele F. Condorelli and
Alessandro S. Costa and
Maria Fichera},
title = {A multivariate insight into the in vitro antitumour screen database
of the National Cancer Institute: classification of compounds, similarities
among cell lines and the influence of molecular targets},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {3},
pages = {219--234},
year = {2001},
url = {https://doi.org/10.1023/A:1008171426412},
doi = {10.1023/A:1008171426412},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MusumarraCCF01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NairJG01,
author = {Margie M. Nair and
Graham E. Jackson and
Gerd G{\"{a}}de},
title = {Conformational study of insect adipokinetic hormones using {NMR} constrained
molecular dynamics},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {3},
pages = {259--270},
year = {2001},
url = {https://doi.org/10.1023/A:1008123604588},
doi = {10.1023/A:1008123604588},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NairJG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NambaLSA01,
author = {Adriana M. Namba and
Salvador Le{\'{o}}n and
Gil Valdo Jos{\'{e}} da Silva and
Carlos Alem{\'{a}}n},
title = {Force-field parametrization and molecular dynamics simulations of
p-menthan-3, 9-diols: a family of amphiphilic compounds derived from
terpenoids},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {3},
pages = {235--245},
year = {2001},
url = {https://doi.org/10.1023/A:1008184809574},
doi = {10.1023/A:1008184809574},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NambaLSA01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NicolottiPCACSC01,
author = {Orazio Nicolotti and
Marialuisa Pellegrini{-}Calace and
Antonio Carrieri and
Cosimo Damiano Altomare and
Nuria B. Centeno and
Ferran Sanz and
Andrea Carotti},
title = {Neuronal nicotinic receptor agonists: a multi-approach development
of the pharmacophore},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {9},
pages = {859--872},
year = {2001},
url = {https://doi.org/10.1023/A:1013115717587},
doi = {10.1023/A:1013115717587},
timestamp = {Wed, 04 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NicolottiPCACSC01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NicolottiPCACSC01a,
author = {Orazio Nicolotti and
Marialuisa Pellegrini{-}Calace and
Antonio Carrieri and
Cosimo Damiano Altomare and
Nuria B. Centeno and
Ferran Sanz and
Andrea Carotti},
title = {Erratum to 'Neuronal nicotinic receptor agonists: a multi-approach
development of the pharmacophore' {[J.} Comput. Aid. Mol. Des., Vol.
15 {(2001)} 859]},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {12},
pages = {1153},
year = {2001},
url = {https://doi.org/10.1023/A:1015947323579},
doi = {10.1023/A:1015947323579},
timestamp = {Wed, 04 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NicolottiPCACSC01a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NielsenL01,
author = {Peter Aadal Nielsen and
Tommy Liljefors},
title = {Conformational analysis of kainate in aqueous solution in relation
to its binding to {AMPA} and kainic acid receptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {8},
pages = {753--763},
year = {2001},
url = {https://doi.org/10.1023/A:1012414702198},
doi = {10.1023/A:1012414702198},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NielsenL01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PeggHK01,
author = {Scott C.{-}H. Pegg and
Jose J. Haresco and
Irwin D. Kuntz},
title = {A genetic algorithm for structure-based de novo design},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {10},
pages = {911--933},
year = {2001},
url = {https://doi.org/10.1023/A:1014389729000},
doi = {10.1023/A:1014389729000},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PeggHK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PitmanHHKRS01,
author = {Michael Pitman and
Wolfgang Huber and
Hans W. Horn and
Andreas Kr{\"{a}}mer and
Julia E. Rice and
William C. Swope},
title = {{FLASHFLOOD:} {A} 3D Field-based similarity search and alignment method
for flexible molecules},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {7},
pages = {587--612},
year = {2001},
url = {https://doi.org/10.1023/A:1011921423829},
doi = {10.1023/A:1011921423829},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PitmanHHKRS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PosoGJ01,
author = {Antti Poso and
Jukka Gynther and
Risto Juvonen},
title = {A comparative molecular field analysis of cytochrome {P450} 2A5 and
2A6 inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {3},
pages = {195--202},
year = {2001},
url = {https://doi.org/10.1023/A:1008102217770},
doi = {10.1023/A:1008102217770},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PosoGJ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PovedaFVG01,
author = {L. A. Poveda and
V. R. Ferro and
J. M. Garc{\'{\i}}a de la Vega and
Ra{\'{u}}l H. Gonz{\'{a}}lez{-}Jonte},
title = {A theoretical approach to the influence of the macrocycle conformation
on the molecular electronic structure in Mg-porphyrins},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {2},
pages = {183--193},
year = {2001},
url = {https://doi.org/10.1023/A:1008120131665},
doi = {10.1023/A:1008120131665},
timestamp = {Wed, 11 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PovedaFVG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PreissnerGROKF01,
author = {Robert Preissner and
Andrean Goede and
Kristian Rother and
F. Osterkamp and
U. Koert and
Cornelius Fr{\"{o}}mmel},
title = {Matching organic libraries with protein-substructures},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {9},
pages = {811--817},
year = {2001},
url = {https://doi.org/10.1023/A:1013158818807},
doi = {10.1023/A:1013158818807},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PreissnerGROKF01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PriceJ01,
author = {Daniel J. Price and
William L. Jorgensen},
title = {Improved convergence of binding affinities with free energy perturbation:
Application to nonpeptide ligands with pp60src {SH2} domain},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {8},
pages = {681--695},
year = {2001},
url = {https://doi.org/10.1023/A:1012266200343},
doi = {10.1023/A:1012266200343},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PriceJ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RareyS01,
author = {Matthias Rarey and
Martin Stahl},
title = {Similarity searching in large combinatorial chemistry spaces},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {6},
pages = {497--520},
year = {2001},
url = {https://doi.org/10.1023/A:1011144622059},
doi = {10.1023/A:1011144622059},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RareyS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RognanMFZ01,
author = {Didier Rognan and
Seema Mukhija and
Gerd Folkers and
Oliver Zerbe},
title = {NMR-restrained docking of a peptidic inhibitor to the N-terminal domain
of the phosphoenolpyruvate: sugar phosphotransferase enzyme {I}},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {2},
pages = {103--115},
year = {2001},
url = {https://doi.org/10.1023/A:1008145813315},
doi = {10.1023/A:1008145813315},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RognanMFZ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Santos-FilhoH01,
author = {Osvaldo Andrade Santos{-}Filho and
Anton J. Hopfinger},
title = {A search for sources of drug resistance by the 4D-QSAR analysis of
a set of antimalarial dihydrofolate reductase inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {1},
pages = {1--12},
year = {2001},
url = {https://doi.org/10.1023/A:1011152818340},
doi = {10.1023/A:1011152818340},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Santos-FilhoH01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Santos-FilhoMH01,
author = {Osvaldo Andrade Santos{-}Filho and
Rama K. Mishra and
Anton J. Hopfinger},
title = {Free energy force field {(FEFF)} 3D-QSAR analysis of a set of Plasmodium
falciparum dihydrofolate reductase inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {9},
pages = {787--810},
year = {2001},
url = {https://doi.org/10.1023/A:1013199108020},
doi = {10.1023/A:1013199108020},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Santos-FilhoMH01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SipplCPRW01,
author = {Wolfgang Sippl and
Jean{-}Marie Contreras and
Isabelle Parrot and
Yveline M. Rival and
Camille G. Wermuth},
title = {Structure-based 3D {QSAR} and design of novel acetylcholinesterase
inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {5},
pages = {395--410},
year = {2001},
url = {https://doi.org/10.1023/A:1011150215288},
doi = {10.1023/A:1011150215288},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SipplCPRW01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SoK01,
author = {Sung{-}Sau So and
Martin Karplus},
title = {Evaluation of designed ligands by a multiple screening method: Application
to glycogen phosphorylase inhibitors constructed with a variety of
approaches},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {7},
pages = {613--647},
year = {2001},
url = {https://doi.org/10.1023/A:1011945119287},
doi = {10.1023/A:1011945119287},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SoK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TaoL01,
author = {Peng Tao and
Luhua Lai},
title = {Protein ligand docking based on empirical method for binding affinity
estimation},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {5},
pages = {429--446},
year = {2001},
url = {https://doi.org/10.1023/A:1011188704521},
doi = {10.1023/A:1011188704521},
timestamp = {Thu, 27 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/TaoL01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TonderOHBP01,
author = {Janne E. T{\o}nder and
Preben H. Olesen and
John Bondo Hansen and
Mikael Begtrup and
Ingrid Pettersson},
title = {An improved nicotinic pharmacophore and a stereoselective CoMFA-model
for nicotinic agonists acting at the central nicotinic acetylcholine
receptors labelled by [3H]-N-methylcarbamylcholine},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {3},
pages = {247--258},
year = {2001},
url = {https://doi.org/10.1023/A:1008140021426},
doi = {10.1023/A:1008140021426},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/TonderOHBP01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Torrens01,
author = {Francisco Torrens},
title = {A new topological index to elucidate apolar hydrocarbons},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {8},
pages = {709--719},
year = {2001},
url = {https://doi.org/10.1023/A:1012214227098},
doi = {10.1023/A:1012214227098},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/Torrens01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/VilloutreixCBWFD01,
author = {Bruno O. Villoutreix and
David G. Covell and
Anna M. Blom and
Anders Wallqvist and
Ute Friedrich and
Bj{\"{o}}rn Dahlb{\"{a}}ck},
title = {Screening the molecular surface of human anticoagulant protein {C:}
{A} search for interaction sites},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {1},
pages = {13--27},
year = {2001},
url = {https://doi.org/10.1023/A:1011158717139},
doi = {10.1023/A:1011158717139},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/VilloutreixCBWFD01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WangDSLKK01,
author = {Lu Wang and
Yong Duan and
Pieter F. W. Stouten and
George V. De Lucca and
Ronald M. Klabe and
Peter A. Kollman},
title = {Does a diol cyclic urea inhibitor of {HIV-1} protease bind tighter
than its corresponding alcohol form? {A} study by free energy perturbation
and continuum electrostatics calculations},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {2},
pages = {145--156},
year = {2001},
url = {https://doi.org/10.1023/A:1008156222963},
doi = {10.1023/A:1008156222963},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WangDSLKK01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WaterbeemdSJ01,
author = {Han van de Waterbeemd and
Dennis A. Smith and
Barry C. Jones},
title = {Lipophilicity in {PK} design: methyl, ethyl, futile},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {3},
pages = {273--286},
year = {2001},
url = {https://doi.org/10.1023/A:1008192010023},
doi = {10.1023/A:1008192010023},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WaterbeemdSJ01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WatsonWGV01,
author = {Paul Watson and
Peter Willett and
Valerie J. Gillet and
Marcel L. Verdonk},
title = {Calculating the knowledge-based similarity of functional groups using
crystallographic data},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {9},
pages = {835--857},
year = {2001},
url = {https://doi.org/10.1023/A:1013115500749},
doi = {10.1023/A:1013115500749},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WatsonWGV01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WilcoxRPBEBTM01,
author = {Richard E. Wilcox and
J. Eric Ragan and
Robert S. Pearlman and
Mi Youn Kim Brusniak and
R. M. Eglen and
D. W. Bonhaus and
Thomas E. Tenner Jr. and
J. D. Miller},
title = {High-affinity interactions of ligands at recombinant Guinea pig 5HT7
receptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {10},
pages = {883--909},
year = {2001},
url = {https://doi.org/10.1023/A:1014319812972},
doi = {10.1023/A:1014319812972},
timestamp = {Tue, 08 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/WilcoxRPBEBTM01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WoodsKE01,
author = {Christopher J. Woods and
Michael A. King and
Jonathan W. Essex},
title = {The configurational dependence of binding free energies: {A} Poisson-Boltzmann
study of Neuraminidase inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {2},
pages = {129--144},
year = {2001},
url = {https://doi.org/10.1023/A:1008197913568},
doi = {10.1023/A:1008197913568},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WoodsKE01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Yekeler01,
author = {H{\"{u}}lya Yekeler},
title = {Solvent effects on dimeric self-association of 2-pyrrolidinone: An
ab initio study},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {4},
pages = {287--295},
year = {2001},
url = {https://doi.org/10.1023/A:1011190322569},
doi = {10.1023/A:1011190322569},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Yekeler01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZengTR01,
author = {Jun Zeng and
Herbert R. Treutlein and
George B. Rudy},
title = {Predicting sequences and structures of MHC-binding peptides: a computational
combinatorial approach},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {6},
pages = {573--586},
year = {2001},
url = {https://doi.org/10.1023/A:1011145123635},
doi = {10.1023/A:1011145123635},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZengTR01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhuFLS01,
author = {Jiang Zhu and
Hao Fan and
Haiyan Liu and
Yunyu Shi},
title = {Structure-based ligand design for flexible proteins: Application of
new F-DycoBlock},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {11},
pages = {979--996},
year = {2001},
url = {https://doi.org/10.1023/A:1014817911249},
doi = {10.1023/A:1014817911249},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ZhuFLS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhuYFLS01,
author = {Jiang Zhu and
Haibo Yu and
Hao Fan and
Haiyan Liu and
Yunyu Shi},
title = {Design of new selective inhibitors of cyclooxygenase-2 by dynamic
assembly of molecular building blocks},
journal = {J. Comput. Aided Mol. Des.},
volume = {15},
number = {5},
pages = {447--463},
year = {2001},
url = {https://doi.org/10.1023/A:1011114307711},
doi = {10.1023/A:1011114307711},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ZhuYFLS01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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