QSAR Model of Regioselectivity of Metabolism in Human Liver Microsomes: Development, Validation, Comparison and Adaptation to Novel Compounds
In this work we present QSAR models for the prediction of metabolism regioselectivity. They provide the probability to be metabolized in human liver microsomes (HLM) for every atom of the molecule and are based on a novel GALAS (Global, Adjusted Locally According to Similarity) methodology – an approach enabling the evaluation of Model Applicability Domain via the calculation of prediction Reliability Index (RI).
