Chemoinformatics: Concepts,Methods,and Tools for Drug Discovery

This book features protocols employed for using informatics in pharmacology and drug discovery. Leading researchers cover everything from using database drug discovery information to compare compounds to novel computer-based scoring and ligand screening methods. Also included is an important chapter on modeling cytochrome P450 for predicting drug-like molecular properties, making this a groundbreaking and essential book for all pharmaceutical scientists.

Table of Contents:
1. Molecular Similarity Measures Geraid M. Maggiora and Veerabahu Shanmugasundaram; 2. Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data Peter Willett; 3. A Web-Based Cheminformatics System for Drug Discovery Scott D. Bembenek, Brett A. Tounge, Steven J. Coats, and Charles H. Reynolds; 4. Application of Chemoinfomatics to High Throughput Screening: Practical Considerations Christian N. Parker and Suzanne K. Schreyer; 5. Strategies for the Identification and Generation of Informative Compound Sets Michael S. Lajiness and Veerabahu Shanmugasundaram; 6. Methods for Applying the Quantitative Structure - Activity Relationship Paradigm Emilio Xavier Esposito, Anton J. Hopfinger, and Jeffry D. Madura; 7. 3D-LogP: An Alignment-Free 3D Description of Local Lipophilicity for QSAR Studies Jrme Gomar, Elie Giraud, David Turner, Roger Lahana, and Pierre Alain Carrupt; 8. Derivation and Applications of Molecular Descriptors Based Upon Approximate Surface Area Paul Labute; 9. Cell-Based Partitioning Ling Xue, Florence L. Stahura, and Jrgen Bajorath; 10. Partitioning in Binary-Transformed Chemical Descriptor Spaces Jeffrey W. Godden and Jrgen Bajorath; 11. 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; 12. Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods S. Stanley Young and Douglas M. Hawkins; 13. Designing Combinatorial Libraries Optimized on Multiple Objectives Valerie J. Gillet; 14. Approaches to Target Class Combinatorial Library Design Dora Schnur, Brett R. Beno, Andrew Good, and Andrew Tebben; 15. Simulated Annealing: An Effective Stochastic Optimization Approach to Computational Library Design Weifan Zheng; 16. Genetic Algorithms for Classification of Olfactory Stimulants Barry K. Lavine, Charles E. Davidson, Curt Breneman, and William Kaat; 17. How to Describe Chirality and Conformational Flexibility Gordon M. Crippen; 18. Novel Scoring Methods in Virtual Ligand Screening Daniel Pick; 19. Prediction of Drug-Like Molecular Properties: Modeling Cytochrome P450 Interactions Mehran Jalaie, Rieko Arimoto, Sabine Schefzick, and Chris L. Waller