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Computer Representation and Searching of Chemical Substances

  • James G. Nourse
  • W. Douglas Hounshell
  • Burton A. Leland
  • Alan J. Gushurst
  • David G. Raich

Abstract

Chemical structures are typically represented in computer programs as simple graphs, where the atoms are represented by a list of nodes and the bonds by a list of non-directional edges. We will describe an extension to such a representation which allows properties to be identified with a defined subgraph in a structure; these properties are fully searchable at a substructure level. A description of the representation will be given and examples of searching capabilities will be illustrated. An implementation of these techniques has been applied to homopolymers, copolymers, non-stoichiometric mixtures, formulations, and ‘superatoms’. Other potential uses will also be discussed. These extensions to chemical representation allow us to represent and search a much broader class of chemical substances than the set of discrete chemical structures which have previously been handled.

Keywords

Exact Match Polymer Type Chemical Representation Text Label Substructure Level 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

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    Chemical Structures: The International Language of Chemistry,; Warr, W.A., Ed.; Springer-Verlag: Heidelberg, 1988.Google Scholar
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    MACCS-II is a proprietary product of Molecular Design Limited, 2132 Farallon Drive, San Leandro, CA 94577, U.S.A. See: Ahrens, E.K.F. ‘Customisation for Chemical Database Applications’. In Chemical Structures: The International Language of Chemistry; Warr, W.A., Ed.; Springer-Verlag: Heidelberg, 1988; pp. 97–111.Google Scholar
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    Wipke, W.T.; Dyott, T.M. ‘Stereochemically Unique Naming Algorithm’. J. Am. Chem. Soc. 1974, 96, 4834–4842.CrossRefGoogle Scholar
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    MEDIT (the Molecule EDITor) in MACCS-II is a set-oriented structure manipulation language. This language will be the subject of a future paper.Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1993

Authors and Affiliations

  • James G. Nourse
    • 1
  • W. Douglas Hounshell
    • 1
  • Burton A. Leland
    • 1
  • Alan J. Gushurst
    • 1
  • David G. Raich
    • 1
  1. 1.Molecular Design LimitedSan LeandroUSA

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