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Chemoinformatics pp 51–63Cite as

Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data

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Part of the book series: Methods in Molecular Biology™ ((MIMB,volume 275))

Abstract

This chapter reviews the techniques available for quantifying the effectiveness of methods for molecular similarity and molecular diversity, focusing in particular on similarity searching and on compound selection procedures. The evaluation criteria considered are based on biological activity data, both qualitative and quantitative, with rather different criteria needing to be used depending on the type of data available.

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Author information

Authors and Affiliations

  1. Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Sheffield, UK

    Peter Willett

Authors
  1. Peter Willett
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Editor information

Editors and Affiliations

  1. Albany Molecular Research Inc., Bothell Research Center, Bothell, WA

    Jürgen Bajorath

  2. University of Washington, Seattle, WA

    Jürgen Bajorath

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© 2004 Humana Press Inc.

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Willett, P. (2004). Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data. In: Bajorath, J. (eds) Chemoinformatics. Methods in Molecular Biology™, vol 275. Humana Press. https://doi.org/10.1385/1-59259-802-1:051

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  • DOI: https://doi.org/10.1385/1-59259-802-1:051

  • Publisher Name: Humana Press

  • Print ISBN: 978-1-58829-261-2

  • Online ISBN: 978-1-59259-802-1

  • eBook Packages: Springer Protocols

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