GALAS Modelling Methodology Applications in the Prediction of Drug Metabolism

Analytical identification of metabolites for a drug candidate is usually a time consuming and low-throughput task and is performed only at the later phases of drug development. Therefore the possibility to predict possible sites of human liver microsomal metabolism using in silico techniques would be a very attractive feature for any medicinal chemist. Addressing this issue, a GALAS (Global, Adjusted Locally According to Similarity) model concept has been developed providing a novel solution.