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
Ryan T. Koehler, Hugo O. Villar: Statistical relationships among docking scores for different protein binding sites.
23-37
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
Raquel García-Nieto, Carlos Pérez, Federico Gago: Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2).
147-160
Mehran Jalaie, Jon A. Erickson: Homology model directed alignment selection for comparative molecular field analysis: Application to photosystem II inhibitors.
181-197
Ajay N. Jain: Morphological similarity: A 3D molecular similarity method correlated with protein-ligand recognition.
199-213
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
Hülya Yekeler: Ab initio study on tautomerism of 2-thiouracil in the gas phase and in solution.
243-250
Tudor I. Oprea: Property distribution of drug-related chemical databases.
251-264
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
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
Klaus-Jürgen Schleifer: Pseudoreceptor model for ryanodine derivatives at calcium release channels.
467-475
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
Ulf Norinder: Refinement of Catalyst hypotheses using simplex optimisation.
545-557
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
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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