Evolutionary Algorithms in Molecular Design

edited by David E. Clark3-527-30155-0

“This book highlights the versatility of evolutionary algorithms in areas of relevance to molecular design with a particular focus on drug design. The authors, all of whom are experts in their field, discuss the application of these computational methods to a wide range of research problems including conformational analysis, chemometrics and quantitative structure-activity relationships, de novo molecular design, chemical structure handling, combinatorial library design, and the study of protein folding. In addition, the use of evolutionary algorithms in the determination of structures by X-ray crystallography and NMR spectroscopy is also covered.” “These state-of-the-art reviews, together with a discussion of new techniques and future developments in the field, make this book a truly valuable and highly up-to-date resource for anyone engaged in the application or development of computer-assisted methods in scientific research.”–BOOK JACKET. Read more… Content: Introduction to evolutionary algorithms / Abby L. Parrill — Small-molecule geometry optimization and conformational search / Ron Wehrens — Protein-ligand docking / Garrett M. Morris, Arthur J. Olson, and David S. Goodsell — De novo molecular design / Valerie J. Gillet — Quantitative structure-activity relationships / Sung-Sau So — Chemometrics / Ron Wehrens and Lutgarde M.C. Buydens — Chemical structure handling / Peter Willett — Molecular diversity analysis and combinatorial library design / Lutz Weber — Evolutionary algorithms in crystallographic applications / Kenneth D.M. Harris, Roy L. Johnston, and Benson M. Kariuki — Structure determination by NMR spectroscopy / Bryan C. Sanctuary — Protein folding / Jan T. Pedersen — New techniques and future directions / Andrew Tuson and David E. Clark — Appendix: Internet resources for evolutionary algorithms. Abstract: “This book highlights the versatility of evolutionary algorithms in areas of relevance to molecular design with a particular focus on drug design. The authors, all of whom are experts in their field, discuss the application of these computational methods to a wide range of research problems including conformational analysis, chemometrics and quantitative structure-activity relationships, de novo molecular design, chemical structure handling, combinatorial library design, and the study of protein folding. In addition, the use of evolutionary algorithms in the determination of structures by X-ray crystallography and NMR spectroscopy is also covered.” “These state-of-the-art reviews, together with a discussion of new techniques and future developments in the field, make this book a truly valuable and highly up-to-date resource for anyone engaged in the application or development of computer-assisted methods in scientific research.”–BOOK JACKET

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Table of contents :
Cover……Page 1
Evolutionary Algorithms in Molecular Design……Page 2
Methods and Principles in Medicinal Chemistry……Page 3
Copyright……Page 5
Contents……Page 6
Preface……Page 10
A Personal Foreword……Page 12
List of Contributors……Page 14
1 Introduction to Evolutionary Algorithms……Page 17
2 Small-molecule Geometry Optimization and Conformational Search……Page 30
3 Protein-Ligand Docking……Page 45
4 De Novo Molecular Design……Page 63
5 Quantitative Structure-Activity Relationships……Page 84
6 Chemometrics……Page 111
7 Chemical Structure Handling……Page 127
8 Molecular Diversity Analysis and Combinatorial Library Design……Page 148
9 Evolutionary Algorithms in Crystallographic Applications……Page 169
10 Structure Determination by NMR Spectroscopy……Page 205
11 Protein Folding……Page 232
12 New Techniques and Future Directions……Page 249
APPENDIX: Internet Resources for Evolutionary Algorithms……Page 273
Index……Page 274
Back Cover……Page 284