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Visual and computational analysis of structure-activity relationships in high-throughput screening data

By P. Gedeck and P. Willett

Abstract

Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent work in visualisation and data mining that can be used to develop structure-activity relationships from such chemical/biological datasets

Publisher: Elsevier
Year: 2001
OAI identifier: oai:eprints.whiterose.ac.uk:3572

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