Quantitative structure activity relationships for medicines based on use of neural networks

We have researched quantitative structure activity relationships between molecular structure of medicines and physiological activity. Since they are non-linear, neural networks are useful tool to research them. There are many ranks for the non-linearity; therefore, the neuron function must be selected carefully. As the results of some trial calculations, Ire find the sigmoid-linear functions pair. We call the neural network constructed of the pair as ANN. The inter- or extrapolation abilities of the ANN are excellent; therefere, ANN is a superior predictor for the relationships. We evaluated the anticarcinogenic medicines, Carboquinone derivatives, by the developed ANN and leave-one-out method.