Molecular Diversity in Drug Design

  • Editors
  • Philip M. Dean
  • Richard A. Lewis

Table of contents

  1. Front Matter
    Pages i-xiv
  2. James Smith, Philip M. Dean, Richard A Lewis
    Pages 1-22
  3. Valerie J. Gillet
    Pages 43-66
  4. Jonathan S. Mason
    Pages 67-92
  5. Lutz Weber, Michael Almstetter
    Pages 93-114
  6. Keith Davies, Catherine White
    Pages 175-196
  7. Per M Andersson, Anna Linusson, Svante Wold, Michael Sjöström, Torbjörn Lundstedt, Bo Nordén
    Pages 197-220
  8. Back Matter
    Pages 249-253

About this book


High-throughput screening and combinatorial chemistry are two of the most potent weapons ever to have been used in the discovery of new drugs. At a stroke, it seems to be possible to synthesise more molecules in a month than have previously been made in the whole of the distinguished history of organic chemistry, Furthermore, all the molecules can be screened in the same short period. However, like any weapons of immense power, these techniques must be used with care, to achieve maximum impact. The costs of implementing and running high-throughput screening and combinatorial chemistry are high, as large dedicated facilities must be built and staffed. In addition, the sheer number of chemical leads generated may overwhelm the lead optimisation teams in a hail of friendly fire. Mother nature has not entirely surrendered, as the number of building blocks that could be used to build libraries would require more atoms than there are in the universe. In addition, the progress made by the Human Genome Project has uncovered many proteins with different functions but related binding sites, creating issues of selectivity. Advances in the new field of pharmacogenomics will produce more of these challenges. There is a real need to make hi- throughput screening and combinatorial chemistry into 'smart' weapons, so that their power is not dissipated. That is the challenge for modellers, computational chemists, cheminformaticians and IT experts. In this book, we have broken down this grand challenge into key tasks.


algorithms chemistry databases drug design pharmaceutical pharmaceutical industry structure synthesis

Bibliographic information

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