Chemoinformatics : concepts, methods, and tools for drug discovery

Molecular Similarity Measures Gerald M. Maggiora and Veerabahu Shanmugasundaram Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data Peter Willett A Web-Based Chemoinformatics System for Drug Discovery Scott D. Bembenek, Brett A. Tounge, Steven J. Coats, and Charles H. Reynolds Application of Chemoinformatics to High Throughput Screening: Practical Considerations Christian N. Parker and Suzanne K. Schreyer Strategies for the Identification and Generation of Informative Compound Sets Michael S. Lajiness and Veerabahu Shanmugasundaram Methods for Applying the Quantitative Structure-Activity Relationship Paradigm Emilio Xavier Esposito, Anton J. Hopfinger, and Jeffry D. Madura 3D-LogP: An Alignment-Free 3D Description of Local Lipophilicity for QSAR Studies Jerome Gomar, Elie Giraud, David Turner, Roger Lahana, and Pierre Alain Carrupt Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area Paul Labute Cell-Based Partitioning Ling Xue, Florence L. Stahura, and Jurgen Bajorath Partitioning in Binary-Transformed Chemical Descriptor Spaces Jeffrey W. Godden and Jurgen Bajorath Comparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery Data Raymond L. H. Lam and William J. Welch Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods S. Stanley Young and Douglas M. Hawkins Designing Combinatorial Libraries Optimized on Multiple Objectives Valerie J. Gillet Approaches to Target Class Combinatorial Library Design Dora Schnur, Brett R. Beno, Andrew Good, and Andrew Tebben Simulated Annealing: An Effective Stochastic Optimization Approach to Computational Library Design WeifanZheng Genetic Algorithms for Classification of Olfactory Stimulants Barry K. Lavine, Charles E. Davidson, Curt Breneman, and William Kaat How to Describe Chirality and Conformational Flexibility Gordon M. Crippen Novel Scoring Methods in Virtual Ligand Screening Daniel Pick Prediction of Drug-like Molecular Properties: Modeling Cytochrome P450 Interactions Mehran Jalaie, Rieko Arimoto, Eric Gifford, Sabine Schefzick, and Chris L. Waller Index