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

By P. Gedeck and P. Willett


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
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