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Chemoinformatics

Volume 275 of the series Methods in Molecular Biology™ pp 51-63

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

  • Peter WillettAffiliated withKrebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield

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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.

Key Words

Chemical database compound selection library design molecular diversity molecular similarity neighborhood behavior similar property principle similarity searching