Machine learning and molecular simulation based method to enhance binding and activity prediction

摘要

A system and method for molecular simulation according to embodiments of the present invention are shown.One embodiment comprises a method for predicting the relationship between a ligand and a receptor.The method determines the multiple conformations of the receptor and calculates the docking score for each of the plurality of conformations and the set of one or more ligands; The method comprises predicting the relationship between a set of one or more ligands and multiple conformations of the receptor.