Springer-Verlag Berlin and Heidelberg GmbH & Co. K
Abstract
Genetic programming (GP) is used to extract from rat oral bioavailability
(OB) measurements simple, interpretable and predictive QSAR models
which both generalise to rats and to marketed drugs in humans. Receiver
Operating Characteristics (ROC) curves for the binary classier produced
by machine learning show no statistical dierence between rats (albeit
without known clearance dierences) and man. Thus evolutionary computing
oers the prospect of in silico ADME screening, e.g. for \virtual"
chemicals, for pharmaceutical drug discovery
