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Reduced Graphs and Their Applications in Chemoinformatics

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Chemoinformatics and Computational Chemical Biology

Part of the book series: Methods in Molecular Biology ((MIMB,volume 672))

Abstract

Reduced graphs provide summary representations of chemical structures by collapsing groups of connected atoms into single nodes while preserving the topology of the original structures. This chapter reviews the extensive work that has been carried out on reduced graphs at The University of Sheffield and includes discussion of their application to the representation and search of Markush structures in patents, the varied approaches that have been implemented for similarity searching, their use in cluster representation, the different ways in which they have been applied to extract structure–activity relationships and their use in encoding bioisosteres.

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Sheffield, Sheffield, UK

    Kristian Birchall

  2. Department of Information Studies, University of Sheffield, Sheffield, UK

    Valerie J. Gillet

Authors
  1. Kristian Birchall
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  2. Valerie J. Gillet
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Editor information

Editors and Affiliations

  1. , Department of Life Science Informatics, Rheinische Friedrich-Wilhelms-Universitä, Dahlmannstr. 2, Bonn, 53113, Germany

    Jürgen Bajorath

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Birchall, K., Gillet, V.J. (2010). Reduced Graphs and Their Applications in Chemoinformatics. In: Bajorath, J. (eds) Chemoinformatics and Computational Chemical Biology. Methods in Molecular Biology, vol 672. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-60761-839-3_8

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  • DOI: https://doi.org/10.1007/978-1-60761-839-3_8

  • Published:

  • Publisher Name: Humana Press, Totowa, NJ

  • Print ISBN: 978-1-60761-838-6

  • Online ISBN: 978-1-60761-839-3

  • eBook Packages: Springer Protocols

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