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Chemoinformatics in drug discovery / edited by Tudor I. Oprea. — Weinheim : Wiley-VCH, 2005.—(63.326/C517)

Contents

        Contents
    
1 Introduction to Chemoinformatics in Drug Discovery - A Personal View 1
Garland R. Marshall
Part I Virtual Screening 23
2 Chemoinformatics in Lead Discovery 25
Tudor I. Oprea
3 Computational Chemistry, Molecular Complexity and Screening Set Design 43
Michael M. Harm, Andrew R. Leach, and Darren V.S. Green
4 Algorithmic Engines in Virtual Screening 59
Matthias Rarey, Christian Lemmen, and Hans Matter
5 Strengths and Limitations of Pharmacophore-Based Virtual Screening 117
Dragos Horvath, Borycu Mao, Rafael Gozalbes, Frederique Barbosa and Sherry L. Rogalski
Part II Hit and Lead Discovery 141
6 Enhancing Hit Quality and Diversity Within Assay Throughput Constraints 143
lain McFadyen, Gary Walker, and Juan Alvarez
7 Molecular Diversity in Lead Discovery: From Quantity to Quality 175
Cullen L. Cavallaro, Dora M. Schnur, and Andrew J. Tebben
8 In Silico Lead Optimization 199
Chris M.W. Ho
Part III Databases and Libraries 221
9 WOMBAT: World of Molecular Bioactivity 223
Marius Olah, Maria Mracec, Liliana Ostopovici, Ramona Rad, Alina Bora, Nicoleta Hadaruga, Ionela Olah, Magdalena Banda, Zeno Simon, Mircea Mracec, and Tudor 1. Oprea
10 Cabinet - Chemical and Biological Informatics Network 241
Vera Povolna, Scott Dixon, and David Weininger
11 Structure Modification in Chemical Databases 271
Peter W. Kenny and Jens Sadowski
12 Rational Design of GPCR-specific Combinational Libraries Based on the Concept of Privileged Substructures 287
Nikolay P. Savchuk, Sergey E. Ttcachenko, and Konstantin V. Balakin
Part IV Chemoinformatics Applications 315
13 A Practical Strategy for Directed Compound Acquisition 317
Gerald M. Maggiora, Veerabahu Shanmugasundaram, Michael S. Lajiness, Tom N. Doman, and Martin W. Schultz
14 Efficient Strategies for Lead Optimization by Simultaneously Addressing Affinity, Selectivity and Pharmacokinetic Parameters 333
Karl-Heinz Baringhaus and Hans Matter
15 Chemoinformatic Tools for Library Design and the Hit-to-Lead Process: A User's Perspective 381
Robert Alan Goodnow, Jr., Paul Gillespie, and Konrad Bleicher
16 Application of Predictive QSAR Models to Database Mining 437
Alexander Tropsha
17 Drug Discovery in Academia - A Case Study 457
Donald J. Abraham
Subject Index 485