A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors.

An artificial neural network based approach using Atomic5 fragmental descriptors has been developed to predict the octanol-water partition coefficient (logP). We used a pre-selected set of organic molecules from PHYSPROP database as training and test sets for a feedforward neural network. Results demonstrate the superiority of our non-linear model over the traditional linear method.