VALIDATING INTERPRETABILITY OF QSAR AND QSPR MODELS

摘要

A method performed on a computer or computing system, the method comprising steps for aiding interpretability of calculated values in the context of molecular structural features. The method starts with a machine learning model of a pharmacokinetic or physicochemical property of a molecule, derived from a training set of molecules, and provides a user with an interpretability model of the machine learning model for a set of molecules of interest.