Chemometric Methods in Molecular Design

Chemometric Methods in Molecular Design

Editor(s): Han van de Waterbeemd

Published Online: 4 MAR 2008

Print ISBN: 9783527300440

Online ISBN: 9783527615452

DOI: 10.1002/9783527615452

About this Book

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

Table of contents

    1. You have free access to this content
    2. Chapter 2

      Molecular Concepts (pages 15–47)

      Peter C. Jurs, Steven L. Dixon, Leanne M. Egolf and Lemont B. Kier

    3. Chapter 3

      Experimental Design in Synthesis Planning and Structure-Property Correlations (pages 49–112)

      Volkhard Austel, Michael Sjöström, Lennart Eriksson, Lowell H. Hall, van de Han Waterbeemd, Gabriele Costantino, Sergio Clementi, Gabriele Cruciani and Roberta Valigi

    4. Chapter 4

      Multivariate Data Analysis of Chemical and Biological Data (pages 113–308)

      Rainer Franke, Andreas Gruska, James Devillers, Daniel Chessel, William J. Dunn, Svante Wold, Paul J. Lewi, Martyn Glenn Ford, David William Salt, Han van de Waterbeemd, James W. McFarland and Daniel J. Gans

    5. You have free access to this content