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3D QSAR in Drug Design

Ligand-Protein Interactions and Molecular Similarity

  • Hugo Kubinyi
  • Gerd Folkers
  • Yvonne C. Martin

Part of the Three-Dimensional Quantitative Structure Activity Relationships book series (QSAR, volume 2)

Table of contents

  1. Front Matter
    Pages i-x
  2. Ligand-Protein Interactions

    1. Rebecca C. Wade, Angel R. Qrtiz, Federico Gago
      Pages 19-34
    2. Tudor I. Oprea, Garland R. Marshall
      Pages 35-61
    3. M. Rami Reddy, Velarkad N. Viswanadhan, M. D. Erion
      Pages 85-98
    4. Ronald M. A. Knegtel, Peter D. J. Grootenhuis
      Pages 99-114
    5. Irene T. Weber, Robert W. Harrison
      Pages 115-127
  3. Quantum Chemical Models and Molecular Dynamics Simulations

  4. Pharmacophore Modelling and Molecular Similarity

    1. Robert D. Clark, Allan M. Ferguson, Richard D. Cramer
      Pages 213-224
    2. Arup K. Ghose, John J. Wendoloski
      Pages 253-271
    3. Soheila Anzali, Johann Gasteiger, Ulrike Holzgrabe, Jaroslaw Polanski, Jens Sadowski, Andreas Teckentrupb Markus Wagener
      Pages 273-299
    4. David A. Thorner, David J. Wild, Peter Willett, P. Matthew Wright
      Pages 301-320
    5. Andrew C. Good, W.Graham Richards
      Pages 321-338
    6. Robert S. Pearlman, K. M. Smith
      Pages 339-353
    7. Roberto Todeschini, Paola Gramatica
      Pages 355-380
    8. Trevor W. Heritage, Allan M. Ferguson, David B. Turner, Peter Willett
      Pages 381-398
  5. Back Matter
    Pages 399-417

About this book

Introduction

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.

Keywords

crystal drug energy molecule research steroids

Editors and affiliations

  • Hugo Kubinyi
    • 1
  • Gerd Folkers
    • 2
  • Yvonne C. Martin
    • 3
  1. 1.ZHF/G, A30, BASF AGLudwigshafenGermany
  2. 2.Department PharmazieETH-ZürichZürichSwitzerland
  3. 3.Abbott LaboratoriesPharmaceutical Products DivisionAbbott ParkUSA

Bibliographic information