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Substructure Searching in Files of Three-Dimensional Chemical Structures

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Chemical Structures

Abstract

This paper discusses techniques for chemical substructure searching in files of three-dimensional (3-D) chemical structures. A methodology is presented for the selection of search screens which are based upon interatomic distance information, the use of these screens on a file of 3-D chemical structures taken from the Cambridge Crystallographic Data Bank (CCDB) shows that they allow searches for typical pharmacophoric patterns to be carried out with high efficiency. A range of subgraph isomorphism algorithms is described for geometric searching, the 3-D equivalent of atom-by-atom searching in conventional substructure search systems. Current research involves the development of hardware and software techniques for the identification of the maximal substructures common to sets of 3-D structures, and the extension of the work on substructure searching in the CCDB to the macromolecular structures in the Protein Data Bank.

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Author information

Authors and Affiliations

  1. Department of Information Studies, University of Sheffield, Western Bank, Sheffield, S10 2TN, UK

    Andrew T. Brint, Eleanor Mitchell & Peter Willett

Authors
  1. Andrew T. Brint
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  2. Eleanor Mitchell
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  3. Peter Willett
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Editor information

Editors and Affiliations

  1. Information Services Section, ICI Pharmaceuticals Division, Mereside, Alderley Park, Macclesfield, Cheshire, SK10 4TG, UK

    Wendy A. Warr

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© 1988 Springer-Verlag Berlin Heidelberg

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Brint, A.T., Mitchell, E., Willett, P. (1988). Substructure Searching in Files of Three-Dimensional Chemical Structures. In: Warr, W.A. (eds) Chemical Structures. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-73975-0_14

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  • DOI: https://doi.org/10.1007/978-3-642-73975-0_14

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-73977-4

  • Online ISBN: 978-3-642-73975-0

  • eBook Packages: Springer Book Archive

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