Application of neural networks: quantitative structure-activity relationships of the derivatives of 2,4-diamino-5-(substituted-benzyl)pyrimidines as DHFR inhibitors.

A comparative study of quantitative structure-activity relationships involving diaminopyrimidines as DHFR inhibitors using regression analysis and the neural-network approach suggests that the neural network can outperform traditional methods. The technique permits the highlighting the functional form of those parameters which have an influence on the biological activity.