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Design of compound libraries for fragment screening

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Abstract

Approaches to the design of libraries for fragment screening are illustrated with reference to a 20 k generic fragment screening library and a 1.2 k generic NMR screening library. Tools and methods for library design that have been developed within AstraZeneca are described, including Foyfi fingerprints and the Flush program for neighborhood characterization. It will be shown how Flush and the BigPicker, which selects maximally diverse sets of compounds, are used to apply the Core and Layer method for library design. Approaches to partitioning libraries into cocktails are also described.

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Acknowledgments

It is a pleasure to acknowledge helpful and insightful discussions with Alex Breeze, Gill Burgess, Jeremy Burrows, Richard Button, Kevin Embrey, Rutger Folmer, Andrew Grant, James Haigh, Neil Hales, Jeff Morris, Paul Owen, Jens Petersen, Adam Shapiro, Ellen Simkiss, Steve St-Gallay, Dave Timms and Richard Ward.

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Authors and Affiliations

  1. AstraZeneca R&D Mölndal, Pepparedsleden 1, 431 83, Mölndal, Sweden

    Niklas Blomberg

  2. AstraZeneca R&D Alderley Park, Macclesfield, SK10 4TG, UK

    David A. Cosgrove & Peter W. Kenny

  3. AstraZeneca R&D Södertälje, 151 85, Södertälje, Sweden

    Karin Kolmodin

Authors
  1. Niklas Blomberg
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  2. David A. Cosgrove
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  4. Karin Kolmodin
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Correspondence to Peter W. Kenny.

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Blomberg, N., Cosgrove, D.A., Kenny, P.W. et al. Design of compound libraries for fragment screening. J Comput Aided Mol Des 23, 513–525 (2009). https://doi.org/10.1007/s10822-009-9264-5

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  • DOI: https://doi.org/10.1007/s10822-009-9264-5

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