Table of Contents

Molecular Similarity Measures.- Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data.- A Web-Based Chemoinformatics System for Drug Discovery.- Application of Chemoinformatics to High-Throughput Screening.- Strategies for the Identification and Generation of Informative Compound Sets.- Methods for Applying the Quantitative Structure-Activity Relationship Paradigm.- 3D-LogP.- Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area.- Cell-Based Partitioning.- Partitioning in Binary-Transformed Chemical Descriptor Spaces.- Comparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery Data.- Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods.- Designing Combinatorial Libraries Optimized on Multiple Objectives.- Approaches to Target Class Combinatorial Library Design.- Simulated Annealing.- Genetic Algorithms for Classification of Olfactory Stimulants.- How to Describe Chirality and Conformational Flexibility.- Novel Scoring Methods in Virtual Ligand Screening.- Prediction of Drug-Like Molecular Properties.

Reviews

"...a 'how-to' guide to chemoinformatics and how to use it in drug discovery...excellent reference material and is a worthwhile addition to the library of most computational chemists and to medical chemists." - Journal of Medicinal Chemistry