Volume 14,
Number 1,
January 2000
- David B. Turner, Peter Willett:
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).
1-21
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- Ryan T. Koehler, Hugo O. Villar:
Statistical relationships among docking scores for different protein binding sites.
23-37
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- Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora:
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.
39-51
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- Didier Rognan, Anette Stryhn, Lars Fugger, Stig Lyngbæk, Jan Engberg, Peter Sejer Andersen, Søren Buus:
Modeling the interactions of a peptide-major histocompatibility class I ligand with its receptors. I. Recognition by two alpha-beta T cell receptors.
53-69
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- Didier Rognan, Jan Engberg, Anette Stryhn, Peter Sejer Andersen, Søren Buus:
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.
71-82
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- Patrick Aloy, José M. Mas, Marc A. Martí-Renom, Enrique Querol, Francesc X. Avilés, Baldomero Oliva:
Refinement of modelled structures by knowledge-based energy profiles and secondary structure prediction: Application to the human procarboxypeptidase A2.
83-92
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- Francesca De Rienzo, Francesca Fanelli, M. Cristina Menziani, Pier Giuseppe De Benedetti:
Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4.
93-116
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Volume 14,
Number 2,
February 2000
Volume 14,
Number 3,
April 2000
- Christian Lemmen, Thomas Lengauer:
Computational methods for the structural alignment of molecules.
215-232
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- G. Schaftenaar, Jan H. Noordik:
The effect of isodensity surface sampling on ESP derived charges and the effect of adding bondcenters on DMA derived charges.
233-242
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- Hülya Yekeler:
Ab initio study on tautomerism of 2-thiouracil in the gas phase and in solution.
243-250
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- Tudor I. Oprea:
Property distribution of drug-related chemical databases.
251-264
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- Keigo Gohda, Ichiro Mori, Daisaku Ohta, Takeshi Kikuchi:
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.
265-275
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- Enrica Filipponi, Violetta Cecchetti, Oriana Tabarrini, Daniela Bonelli, Arnaldo Fravolini:
Chemometric rationalization of the structural and physicochemical basis for selective cyclooxygenase-2 inhibition: Toward more specific ligands.
277-291
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- Emanuela Gancia, Gianpaolo Bravi, Paolo Mascagni, Andrea Zaliani:
Global 3D-QSAR methods: MS-WHIM and autocorrelation.
293-306
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Volume 14,
Number 4,
May 2000
- Jian Hui Wu, Christopher A. Reynolds:
Cyclophosphamides as hypoxia-activated diffusible cytotoxins: A theoretical study.
307-316
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- Hervé Minoux, Christophe Chipot, David Brown, Bernard Maigret:
Structural analysis of the KGD sequence loop of barbourin, an alpha-IIb-beta-3-specific disintegrin.
317-327
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- Begoña Hernández, F. Javier Luque, Modesto Orozco:
Mixed QM/MM molecular electrostatic potentials.
329-339
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- Juan José Lozano, Manuel Pastor, Gabriele Cruciani, Katrin Gaedt, Nuria B. Centeno, Federico Gago, Ferran Sanz:
3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands.
341-353
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- Fabrizio Manetti, Federico Corelli, Nicola Mongelli, Andrea Lombardi Borgia, Maurizio Botta:
Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments.
355-368
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- Louis Carlacci:
Conformational analysis of a farnesyltransferase peptide inhibitor, CVIM.
369-382
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- G. Patrick Brady Jr., Pieter F. W. Stouten:
Fast prediction and visualization of protein binding pockets with PASS.
383-401
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Volume 14,
Number 5,
July 2000
- Pascal Furet, Juerg Zimmermann, Hans-Georg Capraro, Thomas Meyer, Patricia Imbach:
Structure-based design of potent CDK1 inhibitors derived from olomoucine.
403-409
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- Thomas Fox, Eric E. J. Haaksma:
Computer based screening of compound databases: 1. Preselection of benzamidine-based thrombin inhibitors.
411-425
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- Klaus-Jürgen Schleifer, E. Tot:
Pharmacophore modelling of structurally unusual diltiazem mimics at L-type calcium channels.
427-433
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- Sookhee Ha, Romana Andreani, Arthur Robbins, Ingo Muegge:
Evaluation of docking/scoring approaches: A comparative study based on MMP3 inhibitors.
435-448
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- Dominique Douguet, Etienne Thoreau, Gérard Grassy:
A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm.
449-466
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- Klaus-Jürgen Schleifer:
Pseudoreceptor model for ryanodine derivatives at calcium release channels.
467-475
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- Xavier Gironés, Lluís Amat, David Robert, Ramon Carbó-Dorca:
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies.
477-485
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- Gisbert Schneider, Man-Ling Lee, Martin Stahl, Petra Schneider:
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks.
487-494
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- Vijay M. Gokhale, Vithal M. Kulkarni:
Selectivity analysis of 5-(arylthio)-2, 4-diaminoquinazolines as inhibitors of Candida albicans dihydrofolate reductase by molecular dynamics simulations.
495-506
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Volume 14,
Number 6,
August 2000
- Xavier Daura, Eric Haaksma, Wilfred F. van Gunsteren:
Factor Xa: Simulation studies with an eye to inhibitor design.
507-529
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- J. Grembecka, W. A. Sokalski, P. Kafarski:
Computer-aided design and activity prediction of leucine aminopeptidase inhibitors.
531-544
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- Ulf Norinder:
Refinement of Catalyst hypotheses using simplex optimisation.
545-557
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- Wolfgang Sippl:
Receptor-based 3D QSAR analysis of estrogen receptor ligands - merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods.
559-572
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- David A. Cosgrove, Denis M. Bayada, A. Peter Johnson:
A novel method of aligning molecules by local surface shape similarity.
573-591
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- Anton V. Filikov, Venkatraman Mohan, Timothy A. Vickers, Richard H. Griffey, P. Dan Cook, Ruben A. Abagyan, Thomas L. James:
Identification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR.
593-610
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Volume 14,
Number 7,
October 2000
- Sandra Handschuh, Bernd Goldfuss, Jiangang Chen, Johann Gasteiger, K. N. Houk:
Steroid binding by antibodies and artificial receptors: Exploration of theoretical methods to determine the origins of binding affinities and specificities.
611-629
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- Robert Jäger, Friedemann Schmidt, Bernd Schilling, Jürgen Brickmann:
Localization and quantification of hydrophobicity: The molecular free energy density (MolFESD) concept and its application to sweetness recognition.
631-646
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- Salvatore Guccione, Arthur M. Doweyko, Hongming Chen, Gloria Uccello Barretta, Federica Balzano:
3D-QSAR using `Multiconformer' alignment: The use of HASL in the analysis of 5-HT1A thienopyrimidinone ligands.
647-657
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- R. G. Winkler, S. Fioravanti, G. Ciccotti, C. Margheritis, M. Villa:
Hydration of beta-cyclodextrin: A molecular dynamics simulation study.
659-667
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- Takahiro Suzuki, Masaru Ishida, Walter M. F. Fabian:
Classical QSAR and comparative molecular field analyses of the host-guest interaction of organic molecules with cyclodextrins.
669-678
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- Jorge Gálvez, Ramón García-Domenech, Carolina de Gregorio-Alapont:
Indices of differences of path lengths: Novel topological descriptors derived from electronic interferences in graphs.
679-687
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- Haluk Resat, F. Aylin Sungur, Maciej Baginski, Edward Borowski, Viktorya Aviyente:
Conformational properties of amphotericin B amide derivatives - impact on selective toxicity.
689-703
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Volume 14,
Number 8,
November 2000
- Carl D. Elkin, Harmon J. Zuccola, James M. Hogle, Diane Joseph-McCarthy:
Computational design of d-peptide inhibitors of hepatitis delta antigen dimerization.
705-718
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- Paul A. M. van Hooft, Hans-Dieter Höltje:
Construction of a full three-dimensional model of the transpeptidase domain of Streptococcus pneumoniae PBP2x starting from its C-alpha-atom coordinates.
719-730
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- Gennady Verkhivker, Djamal Bouzida, Daniel K. Gehlhaar, Paul A. Rejto, Sandra Arthurs, Anthony B. Colson, Stephan T. Freer, Veda Larson, Brock A. Luty, Tami Marrone, Peter W. Rose:
Deciphering common failures in molecular docking of ligand-protein complexes.
731-751
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- Nunzia Cinone, Hans-Dieter Höltje, Angelo Carotti:
Development of a unique 3D interaction model of endogenous and synthetic peripheral benzodiazepine receptor ligands.
753-768
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- Jonas Boström, Klaus Gundertofte, Tommy Liljefors:
A pharmacophore model for dopamine D4 receptor antagonists.
769-786
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- J. Willem, M. Nissink, Marcel L. Verdonk, Gerhard Klebe:
Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation.
787-803
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Copyright © Sun May 17 00:07:03 2009
by Michael Ley (ley@uni-trier.de)
