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Curr Opin Chem Biol. 2001 Aug;5(4):389-95.

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

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Novartis Horsham Research Centre, Novartis Pharmaceuticals UK Ltd., Wimblehurst Road, Horsham, West Sussex RH12 5AB, UK.


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. Recent work in visualisation and data mining has been used to develop structure--activity relationships from such chemical-biological datasets.

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