Visual and computational analysis of structure--activity relationships in high-throughput screening data.
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.
Gedeck
P
P
Novartis Horsham Research Centre, Novartis Pharmaceuticals UK Ltd., Wimblehurst Road, Horsham, West Sussex RH12 5AB, UK. peter.gedeck@pharma.novartis.com
Willett
P
P
D019295:Computational Biology; D013329:Structure-Activity Relationship