Evolutionary Algorithms in Molecular Design 3-527-30155-0

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