Chemoinformatics in Drug Discovery

✍ Scribed by Raimund Mannhold, Hugo Kubinyi, Gerd Folkers(eds.)

• Year: 2005
• Tongue: English
• Leaves: 498
• Series: Methods and Principles in Medicinal Chemistry
• Category: Library

✦ Synopsis

This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process.
With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition.
An invaluable resource for drug developers and medicinal chemists in academia and industry.

✦ Table of Contents

Content:
Chapter 1 Introduction to Chemoinformatics in Drug Discovery – A Personal View (pages 1–22): Garland R. Marshall
Chapter 2 Chemoinformatics in Lead Discovery (pages 23–41): Prof. Dr. Tudor I. Oprea
Chapter 3 Computational Chemistry, Molecular Complexity and Screening Set Design (pages 43–57): Michael M. Hann, Andrew R. Leach and Darren V.S. Green
Chapter 4 Algorithmic Engines in Virtual Screening (pages 59–115): Matthias Rarey, Christian Lemmen and Hans Matter
Chapter 5 Strengths and Limitations of Pharmacophore?Based Virtual Screening (pages 117–140): Dragos Horvath, Boryeu Mao, Rafael Gozalbes, Frederique Barbosa and Sherry L. Rogalski
Chapter 6 Enhancing Hit Quality and Diversity within Assay Throughput Constraints (pages 141–173): Iain McFadyen, Gary Walker and Juan Alvarez
Chapter 7 Molecular Diversity in Lead Discovery: From Quantity to Quality (pages 175–198): Cullen L. Cavallaro, Dora M. Schnur and Andrew J. Tebben
Chapter 8 In Silico Lead Optimization (pages 199–219): Chris M. W. Ho
Chapter 9 WOMBAT: World of Molecular Bioactivity (pages 221–239): Marius Olah, Maria Mracec, Liliana Ostopovici, Ramona Rad, Alina Bora, Nicoleta Hadaruga, Ionela Olah, Magdalena Banda, Zeno Simon, Mircea Mracec and Prof. Dr. Tudor I. Oprea
Chapter 10 Cabinet – Chemical and Biological Informatics Network (pages 241–269): Vera Povolna, Scott Dixon and David Weininger
Chapter 11 Structure Modification in Chemical Databases (pages 271–285): Peter W. Kenny and Jens Sadowski
Chapter 12 Rational Design of GPCR?Specific Combinational Libraries Based on the Concept of Privileged Substructures (pages 287–313): Nikolay P. Savchuk, Sergey E. Tkachenko and Konstantin V. Balakin
Chapter 13 A Practical Strategy for Directed Compound Acquisition (pages 315–332): Gerald M. Maggiora, Veerabahu Shanmugasundaram, Michael S. Lajiness, Tom N. Doman and Martin W. Schultz
Chapter 14 Efficient Strategies for Lead Optimization by Simultaneously Addressing Affinity, Selectivity and Pharmacokinetic Parameters (pages 333–379): Karl?Heinz Baringhaus and Hans Matter
Chapter 15 Chemoinformatic Tools for Library Design and the Hit?to?Lead Process: A User's Perspective (pages 381–435): Robert Alan Goodnow, Paul Gillespie and Konrad Bleicher
Chapter 16 Application of Predictive QSAR Models to Database Mining (pages 437–455): Alexander Tropsha
Chapter 17 Drug Discovery in Academia – A Case Study (pages 457–484): Donald J. Abraham