Chemometric methods in molecular design

Han van de Waterbeemd, Hendrik Timmerman, Raimund Mannhold, Povl Krogsgaard-Larsen3527300449, 9783527300440

The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world’s experts, it provides in-depth information on * molecular concepts * experimental design in the planning of syntheses * multivariate analysis of chemical and biological data * statistical validation of QSAR results An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications. Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work. Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd

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Table of contents :
Chemometric Methods in Molecular Design……Page 1
Methods and Principles in Medicinal Chemistry……Page 2
Copyright……Page 4
Preface……Page 5
A Personal Foreword……Page 6
List of Contributors……Page 8
Contents……Page 11
1 Introduction……Page 18
2 Molecular Concepts……Page 31
3 Experimental Design in Synthesis Planning and Structure-Property Correlations……Page 64
4 Multivariate Data Analysis of Chemical and Biological Data……Page 128
5 Statistical Validation of QSAR Results……Page 319
Index……Page 349