MACHINE LEARNING AND MOLECULAR SIMULATION BASED METHODS FOR ENHANCING BINDING AND ACTIVITY PREDICTION

摘要

Systems and methods for molecular simulation in accordance with embodiments of the invention are illustrated. One embodiment includes a method for predicting a relationship between a ligand and a receptor. The method includes steps for identifying a plurality of conformations of a receptor, computing docking scores for each of the plurality of conformations and a set of one or more ligands, and predicting a relationship between the set of one or more ligands and the plurality of conformations of the receptor.