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

by Ghose; Arup

• ISBN13: 9780824704872
• ISBN10: 0824704878
• Edition: 1st
• Format: Hardcover
• Copyright: 2001-06-26
• Publisher: CRC Press

Summary

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.

Table of Contents

Preface	iii
Contributors	xi
PART I INTRODUCTION
Library Design Concepts and Implementation Strategies	1	(50)
Doug W. Hobbs
Tao Guo
PART II DESIGN PRINCIPLES
Fundamentals of Pharmacophore Modeling in Combinatorial Chemistry	51	(22)
Arup K. Ghose
Vellarkad N. Viswanadhan
John J. Wendoloski
Quantitative Structure-Activity Relationship (QSAR): A Versatile Tool in Drug Design	73	(58)
Asim Kumar Debnath
Quantitative Structure-Activity Relationships (QSAR): A Review of 3D QSAR	131	(26)
Gordon M. Crippen
Scott A. Wildman
Binding Energy Landscapes of Ligand-Protein Complexes and Molecular Docking: Principles, Methods, and Validation Experiments	157	(40)
Gennady M. Verkhivker
Djamal Bouzida
Daniel K. Gehlhaar
Paul A. Rejto
Sandra Arthurs
Anthony B. Colson
Stephan T. Freer
Veda Larson
Brock A. Luty
Tami Marrone
Peter W. Rose
Fast Continuum Electrostatics Methods for Structure-Based Ligand Design	197	(36)
Catherine Tenette-Souaille
Nicolas Budin
Nicolas Majeux
Amedeo Caflisch
Qvo Vadis, Scoring Functions? Toward an Integrated Pharmacokinetic and Binding Affinity Prediction Framework	233	(34)
Tudor I. Opera
Ismael Zamora
Peder Svensson
PART III CURRENT METHODS AND SOFTWARE TOOLS
Knowledge-Based Approaches for the Design of Small-Molecule Libraries for Drug Discovery	267	(24)
Vellarkad N. Viswanadhan
Arup K. Ghose
Alex Kiselyov
John J. Wendoloski
John N. Weinstein
Druglikeness Profiles of Chemical Libraries	291	(10)
Jens Sadowski
Tools for Designing Diverse, Druglike, Cost-Effective Combinatorial Libraries	301	(36)
Robert D. Brown
Moises Hassan
Marvin Waldman
Relative and Absolute Diversity Analysis of Combinatorial Libraries	337	(26)
Robert D. Clark
Rational Combinatorial Library Design and Database Mining Using Inverse QSAR Approach	363	(16)
Alexander Tropsha
Dissimilarity-Based Compound Selection for Library Design	379	(20)
Valerie J. Gillet
Peter Willett
Pharmacophore-Based Approaches to Combinatorial Library Design	399	(30)
Andrew C. Good
Jonathan S. Mason
Darren V. S. Green
Andrew R. Leach
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	429	(44)
Dragos Horvath
PART IV APPLICATIONS
Applications of Cell-Based Diversity Methods to Combinatorial Library Design	473	(30)
Dora Schnur
Prabha Venkatarangan
Structure-Based Combinatorial Library Design and Screening: Application of the Multiple Copy Simultaneous Search Method	503	(28)
Diane Joseph-McCarthy
Genetic Algorithm-Directed Lead Generation	531	(32)
Jasbir Singh
Adi M. Treasurywala
Enhancing the Drug Discovery Process by Integration of Structure-Based Drug Design and Combinatorial Synthesis	563	(42)
Donatella Tondi
Maria Paola Costi
Design of Structural Combinatorial Libraries That Mimic Biological Motifs	605	(20)
Hanoch Senderowitz
Rakefet Rosenfeld
Index	625