Combining decision trees and neural networks for drug discovery

Abstract

Genetic programming (GP) offers a generic method of automatically fusing together classifiers using their receiver operating characteristics (ROC) to yield superior ensembles. We combine decision trees (C4.5) and artificial neural networks (ANN) on a difficult pharmaceutical data mining (KDD) drug discovery application. Specifically predicting inhibition of a P450 enzyme. Training data came from high throughput screening (HTS) runs. The evolved model may be used to predict behaviour of virtual (i.e. yet to be manufactured) chemicals. Measures to reduce over fitting are also described.