Journal of Computer-Aided Molecular Design

, Volume 23, Issue 8, pp 513–525

Design of compound libraries for fragment screening

  • Niklas Blomberg
  • David A. Cosgrove
  • Peter W. Kenny
  • Karin Kolmodin
Article

DOI: 10.1007/s10822-009-9264-5

Cite this article as:
Blomberg, N., Cosgrove, D.A., Kenny, P.W. et al. J Comput Aided Mol Des (2009) 23: 513. doi:10.1007/s10822-009-9264-5

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.

Keywords

Fragment based Fragment based drug discovery Fragment based lead generation Fragment screening FBDD FBLG NMR screening Screening library Library design Molecular complexity Molecular similarity Neighborhood Fingerprint Foyfi Flush Bigpicker Filter Leatherface SMARTS Solubility 

Copyright information

© Springer Science+Business Media B.V. 2009

Authors and Affiliations

  • Niklas Blomberg
    • 1
  • David A. Cosgrove
    • 2
  • Peter W. Kenny
    • 2
  • Karin Kolmodin
    • 3
  1. 1.AstraZeneca R&D MölndalMölndalSweden
  2. 2.AstraZeneca R&D Alderley ParkMacclesfieldUK
  3. 3.AstraZeneca R&D SödertäljeSödertäljeSweden

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