Combinatorial Library Design and Evaluation: Principles, Software Tools, and Applications in Drug Discovery

Combinatorial Library Design and Evaluation: Principles, Software Tools, and Applications in Drug Discovery

by Arup Ghose, Vellerkad Viswanadhan
     
 

ISBN-10: 0824704878

ISBN-13: 9780824704872

Pub. Date: 06/28/2001

Publisher: Taylor & Francis

This book traces the latest developments in rational drug discovery an d combinatorial library design with contributions from 50 leading scie ntists in academia and industry who offer in-depth coverage of basic p rinciples, design strategies, methodologies, software tools and algori thms, and applications.  See more details below

Overview

This book traces the latest developments in rational drug discovery an d combinatorial library design with contributions from 50 leading scie ntists in academia and industry who offer in-depth coverage of basic p rinciples, design strategies, methodologies, software tools and algori thms, and applications.

Product Details

ISBN-13:
9780824704872
Publisher:
Taylor & Francis
Publication date:
06/28/2001
Edition description:
New Edition
Pages:
654
Product dimensions:
6.25(w) x 9.25(h) x 1.00(d)

Table of Contents

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.

Read More

Customer Reviews

Average Review:

Write a Review

and post it to your social network

     

Most Helpful Customer Reviews

See all customer reviews >