Includes supplementary material: [...]

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
Jérôme 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 Jürgen Bajorath

Partitioning in Binary-Transformed Chemical Descriptor Spaces
Jeffrey W. Godden and Jürgen 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