2005 | OriginalPaper | Buchkapitel
Genetic Programming in Data Mining for Drug Discovery
verfasst von : W. B. Langdon, S. J. Barrett
Erschienen in: Evolutionary Computation in Data Mining
Verlag: Springer Berlin Heidelberg
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Genetic programming (GP) is used to extract from rat oral bioavailability (OB) measurements simple, interpretable and predictive QSAR models which both generalize to rats and to marketed drugs in humans. Receiver Operating Characteristics (ROC) curves for the binary classifier produced by machine learning show no statistical difference between rats (albeit without known clearance differences) and man. Thus evolutionary computing offers the prospect of
in silico
ADME screening, e.g. for “virtual” chemicals, for pharmaceutical drug discovery.