3D QSAR in Drug Design

Recent Advances

  • Hugo Kubinyi
  • Gerd Folkers
  • Yvonne C. Martin

Part of the Three-Dimensional Quantitative Structure Activity Relationships book series (QSAR, volume 3)

Table of contents

  1. Front Matter
    Pages i-ix
  2. 3D QSAR Methodology CoMFA and Related Approaches

    1. Yvonne Connolly Martin
      Pages 3-23
    2. Romano T. Kroemer, Peter Hecht, Stefan Guessregen, Klaus R. Liedl
      Pages 41-56
    3. Alexander Tropsha, Sung Jin Cho
      Pages 57-69
    4. Gabriele Cruciani, Sergio Clementi, Manuel Pastor
      Pages 71-86
    5. Fredrik Lindgren, Stefan Rännar
      Pages 105-113
  3. Receptor Models and Other 3D QSAR Approaches

    1. Mathew Hahn, David Rogers
      Pages 117-133
    2. Marion Gurrath, Gerhard Müller, Hans-Dieter Höltje
      Pages 135-157
    3. William J. Dunn III, Antony J. Hopfinger
      Pages 167-182
    4. B. David Silverman, Daniel E. Platt, Mike Pitman, Isidore Rigoutsos
      Pages 183-196
  4. 3D QSAR Applications

  5. Back Matter
    Pages 317-353

About this book


Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series, 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.


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Editors and affiliations

  • Hugo Kubinyi
    • 1
  • Gerd Folkers
    • 2
  • Yvonne C. Martin
    • 3
  1. 1.ZHF/G, A30BASF AGLudwigshafenGermany
  2. 2.Department PharmazieETH-ZürichZürichSwitzerland
  3. 3.Pharmaceutical Products DivisionAbbott LaboratoriesAbbott ParkUSA

Bibliographic information