TARGET MOLECULE-LIGAND BINDING MODE PREDICTION COMBINING DEEP LEARNING-BASED INFORMATICS WITH MOLECULAR DOCKING

A computer-implemented method is described. The method includes generating, by a ligand bond graph generator, a first graph based on bond connectivity within a ligand molecule that is specified as input. The method further includes generating, by a ligand-protein graph generator, a second graph based on a contact map of the ligand molecule and a target molecule that is specified as another input. The method further includes receiving docking prediction metrics for the ligand molecule and the target molecule. The method further includes inputting, to a deep neural network, as input features, the first graph, the second graph, and the docking prediction metrics. The method further includes determining, using the deep neural network, a binding mode prediction that characterizes a set of potential interactions between the ligand molecule and the target molecule.