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Molecular Similarity in Drug Design

  • Book
  • © 1995

Overview

Editors:
  1. P. M. Dean

    1. Department of Pharmacology, University of Cambridge, Cambridge, UK

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Table of contents (12 chapters)

  1. Front Matter

    Pages i-xiv
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  2. Defining molecular similarity and complementarity for drug design

    • P. M. Dean
    Pages 1-23

  3. 3D molecular similarity indices and their application in QSAR studies

    • A. C. Good
    Pages 24-56

  4. The treatment of conformationally flexible molecules in similarity and complementarity searching

    • A. R. Leach
    Pages 57-88

  5. Exploiting similarity between highly flexible and dissimilar molecular structures

    • T. D. J. Perkins
    Pages 89-109

  6. Similarity-searching and clustering algorithms for processing databases of two-dimensional and three-dimensional chemical structures

    • P. Willett
    Pages 110-137

  7. Experiences with searching for molecular similarity in conformationally flexible 3D databases

    • J. S. Mason
    Pages 138-162

  8. Molecular surface comparisons

    • B. B. Masek
    Pages 163-186

  9. Neural networks in the search for similarity and structure — activity

    • D. J. Livingstone, D. W. Salt
    Pages 187-214

  10. Molecular similarity and complementarity based on the theory of atoms in molecules

    • P. L. A. Popelier
    Pages 215-240

  11. Methods of molecular shape similarity and topological shape design

    • P. G. Mezey
    Pages 241-268

  12. The application of molecular topology to drug design — topological descriptions of molecular shape

    • D. Whitley, M. Ford
    Pages 269-290

  13. Comparative molecular field analysis (CoMFA)

    • K. H. Kim
    Pages 291-331

  14. Back Matter

    Pages 333-342
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Keywords

About this book

Molecular similarity searching is fast becoming a key tool in organic chemistry. In this book, the editor has brought together an international team of authors, each working at the forefront of this technology, providing a timely and concise overview of current research. The chapters focus principally on those methods which have reached sufficient maturity to be of immediate practical use in molecular design.

Editors and Affiliations

  • Department of Pharmacology, University of Cambridge, Cambridge, UK

    P. M. Dean

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