Combinatorial library design and evaluation. Principles, software tools, and applications in drug discovery: Edited by Arup K. Ghose, Vellarkad N. Viswanadhan, Marcel Dekker, New York, Basel, 2001. 631 pp.; $195.00

Abstract

Introduction - library design concepts and implementation strategies. Part 1 Design principles: fundamentals of pharmacophore modelling for combinatorial chemistry quantitative structure-activity relationships (QSAR) - versatile tool in drug design quantitative structure-activity relationships (QSAR) - a review of 3D QSAR binding energy landscapes of ligand-protein complexes and molecular docking - principles, methods and validation experiments fast continuum electrostatics methods for structure-based ligand design quo vadis, scoring functions? toward an integrated pharmacokinetic and binding affinity prediction framework. Part 2 Current methods and software tools: knowledge-based approaches for the design of small molecule libraries for drug discovery drug-likeness profiles of chemical libraries tools for designing diverse, drug-like, cost-effective combinatorial libraries relative and asbolute diversity analysis of combinatorial libraries rational combinatorial library design and database mining using inverse QSAR approach dissimilarity-based compound selection for library design pharmacore-based approaches to combinatorial library design high throughput conformational sampling and fuzzy similarity metrics - a novel approach to similarity searching and focused combinatorial library design and its role in the drug discovery laboratory. Part 3 Applications: applications of cell-based diversity methods to combinatorial library design structure based combinatorial library design and screening - applications of the multiple copy simultaneous search method genetic algorithm-directed lead generation enhancement of the drug discovery process by integration of structure-based drug design and combinatorial synthesis design of structrural combinatorial libraries that mimic biological motifs.