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The Evaluation Of Molecular Similarity And Molecular Diversity Methods Using Biological Activity Data

By P. Willett

Abstract

This paper reviews the techniques available for quantifying the effectiveness of methods for molecule 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

Publisher: Humana Press
Year: 2004
OAI identifier: oai:eprints.whiterose.ac.uk:7692

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