DATA MODELING WITH NEURAL NETWORKS - ADVANTAGES AND LIMITATIONS

The origins and operation of artificial neural networks are briefly de scribed and their early application to data modelling in drug design i s reviewed. Four problems in the use of neural networks in data modell ing are discussed, namely overfitting, chance effects, overtraining an d interpretation, and examples are given of the means by which the fir st three of these may be avoided. The use of neural networks as a vari able selection tool is shown and the advantage of networks as a nonlin ear data modelling device is discussed. The display of multivariate da ta in two dimensions employing a neural network is illustrated using e xperimental and theoretical data for a set of charge transfer complexe s.