Aqueous solubility prediction of drugs based on molecular topology and neural network modeling.

A method for predicting the aqueous solubility of drug compounds was developed based on topological indices and artificial neural network (ANN) modeling. The aqueous solubility values for 211 drugs and related compounds representing acidic, neutral, and basic drugs of different structural classes were collected from the literature. The data set was divided into a training set (n = 160) and a randomly chosen test set (n = 51). Structural parameters used as inputs in a 23-5-1 artificial neural network included 14 atom-type electrotopological indices and nine other topological indices. For the test set, a predictive r2 = 0.86 and s = 0.53 (log units) were achieved.