Computer-Assisted Lead Finding and Optimization: Current Tools for Medicinal Chemistry

Computer-Assisted Lead Finding and Optimization: Current Tools for Medicinal Chemistry

Editor(s): Han van de Waterbeemd, Bernard Testa, Gerd Folkers

Published Online: 3 MAY 2007

Print ISBN: 9783906390161

Online ISBN: 9783906390406

DOI: 10.1002/9783906390406

About this Book

Computer-assisted techniques are well-integrated in modern drug discovery and used for the finding of new leads, the optimization of receptor or enzyme affinity, as well as of pharmacokinetic and physicochemical properties.
In this book an account is found of current strategies used in computer-assisted drug design. Important topics include progress in chemometrics, molecular modeling and three-dimensional QSAR approaches. Relatively new mathematical methods such as genetic algorithms or artificial neural networks and fuzzy logic have found their application in rational molecular design. As is amply illustrated, based on recent developments in these disciplines, important progress has been made in lead finding strategies. This is of great importance to the pharmaceutical industry.
Thus, all scientists investigating quantitative structure-activity relationships in their broadest sense, in medicinal, agricultural, or environmental chemistry will benefit from this book.

Table of contents

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  1. Part I: Chemometrics

    1. Chapter 6

      Kohonen Neural Network: A Novel Approach to Search for Bioisosteric Groups (pages 93–106)

      Soheila Anzali, Gerhard Barnickel, Michael Krug, Markus Wagener and Johann Gasteiger

  2. Part II: Lead Finding Strategies

    1. Chapter 12

      Intelligent Combinatorial Libraries (pages 189–208)

      Torbjörn Lundstedt, Sergio Clementi, Gabriele Cruciani, Manual Pastor, Nouna Kettaneh, Per M. Andersson, Anna Linusson, Michael Sjoström, Svante Wold and Bo Nordén

    2. Chapter 16

      Non-supervised Neural Networks: A New Classification Tool to Process Large Databases (pages 253–264)

      Dmitri B. Kireev, Frédéric Ros, Philippe Bernard, Jacques R. Chrétien and Natalia Rozhkova

  3. Part III: Computational Approaches in Drug Disposition

  4. Part IV: 3D-QSAR and Molecular Modelling

    1. Chapter 24

      Region Selection in 3D-QSAR (pages 379–395)

      Gabriele Cruciani, Manuel Pastor and Sergio Clementi

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

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