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Background Theory of Molecular Diversity

Background Theory of Molecular Diversity

  • Chapter
Molecular Diversity in Drug Design

Abstract

Recent developments in the technologies of HTS and combinatorial chemistry have thrown down a challenge to computational chemistry, that of maximising the chemical diversity of the compounds made and screened. This paper examines the theory behind molecular diversity analysis and includes a discussion of most of the common diversity indices, and intermolecular similarity and dissimilarity measures. The extent to which the different approaches to diversity analysis have been validated and compared is reviewed. The effects of designing diverse libraries by analysing product and reagent space are presented, and the issues surrounding the comparison of libraries and databases in diversity space are discussed.

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  1. University of Shefield, Western Bank, Shefield, S10 2TN, UK

    Valerie J. Gillet

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  1. Valerie J. Gillet
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Philip M. Dean Richard A. Lewis

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© 2002 Kluwer Academic Publishers

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Gillet, V.J. (2002). Background Theory of Molecular Diversity. In: Dean, P.M., Lewis, R.A. (eds) Molecular Diversity in Drug Design. Springer, Dordrecht. https://doi.org/10.1007/0-306-46873-5_3

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  • DOI: https://doi.org/10.1007/0-306-46873-5_3

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-0-7923-5980-7

  • Online ISBN: 978-0-306-46873-5

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