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@article{DBLP:journals/jcamd/AloyMMQAO00,
author = {Patrick Aloy and
Jos{\'{e}} M. Mas and
Marc A. Mart{\'{\i}}{-}Renom and
Enrique Querol and
Francesc X. Avil{\'{e}}s and
Baldomero Oliva},
title = {Refinement of modelled structures by knowledge-based energy profiles
and secondary structure prediction: Application to the human procarboxypeptidase
{A2}},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {1},
pages = {83--92},
year = {2000},
url = {https://doi.org/10.1023/A:1008197831529},
doi = {10.1023/A:1008197831529},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/AloyMMQAO00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BostromGL00,
author = {Jonas Bostr{\"{o}}m and
Klaus Gundertofte and
Tommy Liljefors},
title = {A pharmacophore model for dopamine {D4} receptor antagonists},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {8},
pages = {769--786},
year = {2000},
url = {https://doi.org/10.1023/A:1008198026843},
doi = {10.1023/A:1008198026843},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BostromGL00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BradyS00,
author = {G. Patrick Brady Jr. and
Pieter F. W. Stouten},
title = {Fast prediction and visualization of protein binding pockets with
{PASS}},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {4},
pages = {383--401},
year = {2000},
url = {https://doi.org/10.1023/A:1008124202956},
doi = {10.1023/A:1008124202956},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BradyS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CaflischSK00,
author = {Amedeo Caflisch and
Hans J. Schramm and
Martin Karplus},
title = {Design of dimerization inhibitors of {HIV-1} aspartic proteinase:
{A} computer-based combinatorial approach},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {2},
pages = {161--179},
year = {2000},
url = {https://doi.org/10.1023/A:1008146201260},
doi = {10.1023/A:1008146201260},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CaflischSK00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Carlacci00,
author = {Louis Carlacci},
title = {Conformational analysis of a farnesyltransferase peptide inhibitor,
{CVIM}},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {4},
pages = {369--382},
year = {2000},
url = {https://doi.org/10.1023/A:1008175919794},
doi = {10.1023/A:1008175919794},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Carlacci00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CinoneHC00,
author = {Nunzia Cinone and
Hans{-}Dieter H{\"{o}}ltje and
Angelo Carotti},
title = {Development of a unique 3D interaction model of endogenous and synthetic
peripheral benzodiazepine receptor ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {8},
pages = {753--768},
year = {2000},
url = {https://doi.org/10.1023/A:1008168127539},
doi = {10.1023/A:1008168127539},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CinoneHC00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CosgroveBJ00,
author = {David A. Cosgrove and
Denis M. Bayada and
A. Peter Johnson},
title = {A novel method of aligning molecules by local surface shape similarity},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {6},
pages = {573--591},
year = {2000},
url = {https://doi.org/10.1023/A:1008167930625},
doi = {10.1023/A:1008167930625},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CosgroveBJ00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DauraHG00,
author = {Xavier Daura and
Eric E. J. Haaksma and
Wilfred F. van Gunsteren},
title = {Factor Xa: Simulation studies with an eye to inhibitor design},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {6},
pages = {507--529},
year = {2000},
url = {https://doi.org/10.1023/A:1008120005475},
doi = {10.1023/A:1008120005475},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DauraHG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DouguetTG00,
author = {Dominique Douguet and
Etienne Thoreau and
G{\'{e}}rard Grassy},
title = {A genetic algorithm for the automated generation of small organic
molecules: Drug design using an evolutionary algorithm},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {5},
pages = {449--466},
year = {2000},
url = {https://doi.org/10.1023/A:1008108423895},
doi = {10.1023/A:1008108423895},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DouguetTG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ElkinZHJ00,
author = {Carl D. Elkin and
Harmon J. Zuccola and
James M. Hogle and
Diane Joseph{-}McCarthy},
title = {Computational design of d-peptide inhibitors of hepatitis delta antigen
dimerization},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {8},
pages = {705--718},
year = {2000},
url = {https://doi.org/10.1023/A:1008146015629},
doi = {10.1023/A:1008146015629},
timestamp = {Fri, 22 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ElkinZHJ00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FilikovMVGCAJ00,
author = {Anton V. Filikov and
Venkatraman Mohan and
Timothy A. Vickers and
Richard H. Griffey and
P. Dan Cook and
Ruben Abagyan and
Thomas L. James},
title = {Identification of ligands for {RNA} targets via structure-based virtual
screening: {HIV-1} {TAR}},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {6},
pages = {593--610},
year = {2000},
url = {https://doi.org/10.1023/A:1008121029716},
doi = {10.1023/A:1008121029716},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FilikovMVGCAJ00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FilipponiCTBF00,
author = {Enrica Filipponi and
Violetta Cecchetti and
Oriana Tabarrini and
Daniela Bonelli and
Arnaldo Fravolini},
title = {Chemometric rationalization of the structural and physicochemical
basis for selective cyclooxygenase-2 inhibition: Toward more specific
ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {3},
pages = {277--291},
year = {2000},
url = {https://doi.org/10.1023/A:1008180108753},
doi = {10.1023/A:1008180108753},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FilipponiCTBF00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FoxH00,
author = {Thomas Fox and
Eric E. J. Haaksma},
title = {Computer based screening of compound databases: 1. Preselection of
benzamidine-based thrombin inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {5},
pages = {411--425},
year = {2000},
url = {https://doi.org/10.1023/A:1008167012101},
doi = {10.1023/A:1008167012101},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FoxH00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FroimowitzWRG00,
author = {Mark Froimowitz and
Kuo{-}Ming Wu and
Jason Rodrigo and
Clifford George},
title = {Conformational preferences of the potent dopamine reuptake blocker
{BTCP} and its analogs and their incorporation into a pharmacophore
model},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {2},
pages = {135--146},
year = {2000},
url = {https://doi.org/10.1023/A:1008144707255},
doi = {10.1023/A:1008144707255},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FroimowitzWRG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FuretZCMI00,
author = {Pascal Furet and
Juerg Zimmermann and
Hans{-}Georg Capraro and
Thomas Meyer and
Patricia Imbach},
title = {Structure-based design of potent {CDK1} inhibitors derived from olomoucine},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {5},
pages = {403--409},
year = {2000},
url = {https://doi.org/10.1023/A:1008115004986},
doi = {10.1023/A:1008115004986},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FuretZCMI00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GalvezGG00,
author = {Jorge G{\'{a}}lvez and
Ram{\'{o}}n Garc{\'{\i}}a{-}Domenech and
Carolina de Gregorio{-}Alapont},
title = {Indices of differences of path lengths: Novel topological descriptors
derived from electronic interferences in graphs},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {7},
pages = {679--687},
year = {2000},
url = {https://doi.org/10.1023/A:1008117819201},
doi = {10.1023/A:1008117819201},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GalvezGG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GanciaBMZ00,
author = {Emanuela Gancia and
Gianpaolo Bravi and
Paolo Mascagni and
Andrea Zaliani},
title = {Global 3D-QSAR methods: {MS-WHIM} and autocorrelation},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {3},
pages = {293--306},
year = {2000},
url = {https://doi.org/10.1023/A:1008142124682},
doi = {10.1023/A:1008142124682},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GanciaBMZ00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Garcia-NietoPG00,
author = {Raquel Garc{\'{\i}}a{-}Nieto and
Carlos P{\'{e}}rez and
Federico Gago},
title = {Automated docking and molecular dynamics simulations of nimesulide
in the cyclooxygenase active site of human prostaglandin-endoperoxide
synthase-2 {(COX-2)}},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {2},
pages = {147--160},
year = {2000},
url = {https://doi.org/10.1023/A:1008110924479},
doi = {10.1023/A:1008110924479},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Garcia-NietoPG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GironesARC00,
author = {Xavier Giron{\'{e}}s and
Llu{\'{\i}}s Amat and
David Robert and
Ramon Carb{\'{o}}{-}Dorca},
title = {Use of electron-electron repulsion energy as a molecular descriptor
in {QSAR} and {QSPR} studies},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {5},
pages = {477--485},
year = {2000},
url = {https://doi.org/10.1023/A:1008136520396},
doi = {10.1023/A:1008136520396},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GironesARC00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GohdaMOK00,
author = {Keigo Gohda and
Ichiro Mori and
Daisaku Ohta and
Takeshi Kikuchi},
title = {A CoMFA analysis with conformational propensity: An attempt to analyze
the {SAR} of a set of molecules with different conformational flexibility
using a 3D-QSAR method},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {3},
pages = {265--275},
year = {2000},
url = {https://doi.org/10.1023/A:1008193217627},
doi = {10.1023/A:1008193217627},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GohdaMOK00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GokhaleK00,
author = {Vijay M. Gokhale and
Vithal M. Kulkarni},
title = {Selectivity analysis of 5-(arylthio)-2, 4-diaminoquinazolines as inhibitors
of Candida albicans dihydrofolate reductase by molecular dynamics
simulations},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {5},
pages = {495--506},
year = {2000},
url = {https://doi.org/10.1023/A:1008189724803},
doi = {10.1023/A:1008189724803},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GokhaleK00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GrembeckaSK00,
author = {J. Grembecka and
W. Andrzej Sokalski and
P. Kafarski},
title = {Computer-aided design and activity prediction of leucine aminopeptidase
inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {6},
pages = {531--544},
year = {2000},
url = {https://doi.org/10.1023/A:1008189716955},
doi = {10.1023/A:1008189716955},
timestamp = {Wed, 29 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/GrembeckaSK00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GuccioneDCBB00,
author = {Salvatore Guccione and
Arthur M. Doweyko and
Hongming Chen and
Gloria Uccello Barretta and
Federica Balzano},
title = {3D-QSAR using 'Multiconformer' alignment: The use of {HASL} in the
analysis of 5-HT1A thienopyrimidinone ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {7},
pages = {647--657},
year = {2000},
url = {https://doi.org/10.1023/A:1008136325544},
doi = {10.1023/A:1008136325544},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GuccioneDCBB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HaARM00,
author = {Sookhee Ha and
Romana Andreani and
Arthur Robbins and
Ingo Muegge},
title = {Evaluation of docking/scoring approaches: {A} comparative study based
on {MMP3} inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {5},
pages = {435--448},
year = {2000},
url = {https://doi.org/10.1023/A:1008137707965},
doi = {10.1023/A:1008137707965},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HaARM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HandschuhGCGH00,
author = {Sandra Handschuh and
Bernd Goldfuss and
Jiangang Chen and
Johann Gasteiger and
Kendall N. Houk},
title = {Steroid binding by antibodies and artificial receptors: Exploration
of theoretical methods to determine the origins of binding affinities
and specificities},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {7},
pages = {611--629},
year = {2000},
url = {https://doi.org/10.1023/A:1008188322239},
doi = {10.1023/A:1008188322239},
timestamp = {Sun, 01 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HandschuhGCGH00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HernandezLO00,
author = {Bego{\~{n}}a Hern{\'{a}}ndez and
F. Javier Luque and
Modesto Orozco},
title = {Mixed {QM/MM} molecular electrostatic potentials},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {4},
pages = {329--339},
year = {2000},
url = {https://doi.org/10.1023/A:1008111820916},
doi = {10.1023/A:1008111820916},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HernandezLO00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HooftH00,
author = {Paul A. M. van Hooft and
Hans{-}Dieter H{\"{o}}ltje},
title = {Construction of a full three-dimensional model of the transpeptidase
domain of Streptococcus pneumoniae PBP2x starting from its C-alpha-atom
coordinates},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {8},
pages = {719--730},
year = {2000},
url = {https://doi.org/10.1023/A:1008164914993},
doi = {10.1023/A:1008164914993},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HooftH00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/JagerSSB00,
author = {Robert J{\"{a}}ger and
K. Friedemann Schmidt and
Bernd Schilling and
J{\"{u}}rgen Brickmann},
title = {Localization and quantification of hydrophobicity: The molecular free
energy density (MolFESD) concept and its application to sweetness
recognition},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {7},
pages = {631--646},
year = {2000},
url = {https://doi.org/10.1023/A:1008181611372},
doi = {10.1023/A:1008181611372},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/JagerSSB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Jain00,
author = {Ajay N. Jain},
title = {Morphological similarity: {A} 3D molecular similarity method correlated
with protein-ligand recognition},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {2},
pages = {199--213},
year = {2000},
url = {https://doi.org/10.1023/A:1008100132405},
doi = {10.1023/A:1008100132405},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Jain00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/JalaieE00,
author = {Mehran Jalaie and
Jon A. Erickson},
title = {Homology model directed alignment selection for comparative molecular
field analysis: Application to photosystem {II} inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {2},
pages = {181--197},
year = {2000},
url = {https://doi.org/10.1023/A:1008198211292},
doi = {10.1023/A:1008198211292},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/JalaieE00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KoehlerV00,
author = {Ryan T. Koehler and
Hugo O. Villar},
title = {Statistical relationships among docking scores for different protein
binding sites},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {1},
pages = {23--37},
year = {2000},
url = {https://doi.org/10.1023/A:1008136613726},
doi = {10.1023/A:1008136613726},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KoehlerV00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LemmenL00,
author = {Christian Lemmen and
Thomas Lengauer},
title = {Computational methods for the structural alignment of molecules},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {3},
pages = {215--232},
year = {2000},
url = {https://doi.org/10.1023/A:1008194019144},
doi = {10.1023/A:1008194019144},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LemmenL00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LozanoPCGCGS00,
author = {Juan Jos{\'{e}} Lozano and
Manuel Pastor and
Gabriele Cruciani and
Katrin Gaedt and
Nuria B. Centeno and
Federico Gago and
Ferran Sanz},
title = {3D-QSAR methods on the basis of ligand-receptor complexes. Application
of {COMBINE} and {GRID/GOLPE} methodologies to a series of {CYP1A2}
ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {4},
pages = {341--353},
year = {2000},
url = {https://doi.org/10.1023/A:1008164621650},
doi = {10.1023/A:1008164621650},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/LozanoPCGCGS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ManettiCMBB00,
author = {Fabrizio Manetti and
Federico Corelli and
Nicola Mongelli and
Andrea Lombardi Borgia and
Maurizio Botta},
title = {Research on anti-HIV-1 agents. Investigation on the CD4-Suradista
binding mode through docking experiments},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {4},
pages = {355--368},
year = {2000},
url = {https://doi.org/10.1023/A:1008154931914},
doi = {10.1023/A:1008154931914},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ManettiCMBB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MestresRM00,
author = {Jordi Mestres and
Douglas C. Rohrer and
Gerald M. Maggiora},
title = {A molecular-field-based similarity study of non-nucleoside {HIV-1}
reverse transcriptase inhibitors. 2. The relationship between alignment
solutions obtained from conformationally rigid and flexible matching},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {1},
pages = {39--51},
year = {2000},
url = {https://doi.org/10.1023/A:1008168228728},
doi = {10.1023/A:1008168228728},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MestresRM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MinouxCBM00,
author = {Herv{\'{e}} Minoux and
Christophe Chipot and
David Brown and
Bernard Maigret},
title = {Structural analysis of the {KGD} sequence loop of barbourin, an alpha-IIb-beta-3-specific
disintegrin},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {4},
pages = {317--327},
year = {2000},
url = {https://doi.org/10.1023/A:1008182011731},
doi = {10.1023/A:1008182011731},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MinouxCBM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Norinder00,
author = {Ulf Norinder},
title = {Refinement of Catalyst hypotheses using simplex optimisation},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {6},
pages = {545--557},
year = {2000},
url = {https://doi.org/10.1023/A:1008191129541},
doi = {10.1023/A:1008191129541},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Norinder00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Oprea00,
author = {Tudor I. Oprea},
title = {Property distribution of drug-related chemical databases},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {3},
pages = {251--264},
year = {2000},
url = {https://doi.org/10.1023/A:1008130001697},
doi = {10.1023/A:1008130001697},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Oprea00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ResatSBBA00,
author = {Haluk Resat and
F. Aylin Sungur and
Maciej Baginski and
Edward Borowski and
Viktorya Aviyente},
title = {Conformational properties of amphotericin {B} amide derivatives -
impact on selective toxicity},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {7},
pages = {689--703},
year = {2000},
url = {https://doi.org/10.1023/A:1008144208706},
doi = {10.1023/A:1008144208706},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ResatSBBA00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RienzoFMB00,
author = {Francesca De Rienzo and
Francesca Fanelli and
Maria Cristina Menziani and
Pier Giuseppe De Benedetti},
title = {Theoretical investigation of substrate specificity for cytochromes
{P450} IA2, {P450} {IID6} and {P450} {IIIA4}},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {1},
pages = {93--116},
year = {2000},
url = {https://doi.org/10.1023/A:1008187802746},
doi = {10.1023/A:1008187802746},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RienzoFMB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RognanESAB00,
author = {Didier Rognan and
Jan Engberg and
Anette Stryhn and
Peter Sejer Andersen and
S{\o}ren Buus},
title = {Modeling the interactions of a peptide-major histocompatibility class
{I} ligand with its receptors. {II.} Cross-reaction between a monoclonal
antibody and two alpha-beta {T} cell receptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {1},
pages = {71--82},
year = {2000},
url = {https://doi.org/10.1023/A:1008116522274},
doi = {10.1023/A:1008116522274},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RognanESAB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RognanSFLEAB00,
author = {Didier Rognan and
Anette Stryhn and
Lars Fugger and
Stig Lyngb{\ae}k and
Jan Engberg and
Peter Sejer Andersen and
S{\o}ren Buus},
title = {Modeling the interactions of a peptide-major histocompatibility class
{I} ligand with its receptors. I. Recognition by two alpha-beta {T}
cell receptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {1},
pages = {53--69},
year = {2000},
url = {https://doi.org/10.1023/A:1008142830353},
doi = {10.1023/A:1008142830353},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RognanSFLEAB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SchaftenaarN00,
author = {G. Schaftenaar and
Jan H. Noordik},
title = {Molden: a pre- and post-processing program for molecular and electronic
structures},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {2},
pages = {123--134},
year = {2000},
url = {https://doi.org/10.1023/A:1008193805436},
doi = {10.1023/A:1008193805436},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SchaftenaarN00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SchaftenaarN00a,
author = {G. Schaftenaar and
Jan H. Noordik},
title = {The effect of isodensity surface sampling on {ESP} derived charges
and the effect of adding bondcenters on {DMA} derived charges},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {3},
pages = {233--242},
year = {2000},
url = {https://doi.org/10.1023/A:1008163129031},
doi = {10.1023/A:1008163129031},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SchaftenaarN00a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Schleifer00,
author = {Klaus{-}J{\"{u}}rgen Schleifer},
title = {Pseudoreceptor model for ryanodine derivatives at calcium release
channels},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {5},
pages = {467--475},
year = {2000},
url = {https://doi.org/10.1023/A:1008141819487},
doi = {10.1023/A:1008141819487},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Schleifer00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SchleiferT00,
author = {Klaus{-}J{\"{u}}rgen Schleifer and
E. Tot},
title = {Pharmacophore modelling of structurally unusual diltiazem mimics at
L-type calcium channels},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {5},
pages = {427--433},
year = {2000},
url = {https://doi.org/10.1023/A:1008188505899},
doi = {10.1023/A:1008188505899},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SchleiferT00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SchneiderLSS00,
author = {Gisbert Schneider and
Man{-}Ling Lee and
Martin Stahl and
Petra Schneider},
title = {De novo design of molecular architectures by evolutionary assembly
of drug-derived building blocks},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {5},
pages = {487--494},
year = {2000},
url = {https://doi.org/10.1023/A:1008184403558},
doi = {10.1023/A:1008184403558},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SchneiderLSS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Sippl00,
author = {Wolfgang Sippl},
title = {Receptor-based 3D {QSAR} analysis of estrogen receptor ligands - merging
the accuracy of receptor-based alignments with the computational efficiency
of ligand-based methods},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {6},
pages = {559--572},
year = {2000},
url = {https://doi.org/10.1023/A:1008115913787},
doi = {10.1023/A:1008115913787},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Sippl00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SuzukiIF00,
author = {Takahiro Suzuki and
Masaru Ishida and
Walter M. F. Fabian},
title = {Classical {QSAR} and comparative molecular field analyses of the host-guest
interaction of organic molecules with cyclodextrins},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {7},
pages = {669--678},
year = {2000},
url = {https://doi.org/10.1023/A:1008103122313},
doi = {10.1023/A:1008103122313},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SuzukiIF00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TurnerW00,
author = {David B. Turner and
Peter Willett},
title = {Evaluation of the {EVA} descriptor for {QSAR} studies: 3. The use
of a genetic algorithm to search for models with enhanced predictive
properties (EVA{\_}GA)},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {1},
pages = {1--21},
year = {2000},
url = {https://doi.org/10.1023/A:1008180020974},
doi = {10.1023/A:1008180020974},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/TurnerW00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/VerkhivkerBGRACFLLMR00,
author = {Gennady Verkhivker and
Djamal Bouzida and
Daniel K. Gehlhaar and
Paul A. Rejto and
Sandra Arthurs and
Anthony B. Colson and
Stephan T. Freer and
Veda Larson and
Brock A. Luty and
Tami Marrone and
Peter W. Rose},
title = {Deciphering common failures in molecular docking of ligand-protein
complexes},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {8},
pages = {731--751},
year = {2000},
url = {https://doi.org/10.1023/A:1008158231558},
doi = {10.1023/A:1008158231558},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/VerkhivkerBGRACFLLMR00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WillemNVK00,
author = {J. Willem M. Nissink and
Marcel L. Verdonk and
Gerhard Klebe},
title = {Simple knowledge-based descriptors to predict protein-ligand interactions.
Methodology and validation},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {8},
pages = {787--803},
year = {2000},
url = {https://doi.org/10.1023/A:1008109717641},
doi = {10.1023/A:1008109717641},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WillemNVK00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WinklerFCMV00,
author = {Roland G. Winkler and
S. Fioravanti and
G. Ciccotti and
C. Margheritis and
M. Villa},
title = {Hydration of beta-cyclodextrin: {A} molecular dynamics simulation
study},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {7},
pages = {659--667},
year = {2000},
url = {https://doi.org/10.1023/A:1008155230143},
doi = {10.1023/A:1008155230143},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WinklerFCMV00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WuR00,
author = {Jian Hui Wu and
Christopher A. Reynolds},
title = {Cyclophosphamides as hypoxia-activated diffusible cytotoxins: {A}
theoretical study},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {4},
pages = {307--316},
year = {2000},
url = {https://doi.org/10.1023/A:1008128023564},
doi = {10.1023/A:1008128023564},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WuR00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Yekeler00,
author = {H{\"{u}}lya Yekeler},
title = {Ab initio study on tautomerism of 2-thiouracil in the gas phase and
in solution},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {3},
pages = {243--250},
year = {2000},
url = {https://doi.org/10.1023/A:1008132202838},
doi = {10.1023/A:1008132202838},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Yekeler00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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