Treating it as a problem in ligand docking, a computer program called AutoDock will virtually attempt to fit each molecule to each protein in such a way that the protein is disabled.
AutoDock |
GDoQ: GDoQ (Prediction of GLMU inhibitors using QSAR and AutoDock) is an open source platform developed for predicting inhibitors against Mycobacterium tuberculosis (M.Tb) drug target N-acetylglucosamine-1-phosphate uridyltransferase (GLMU) protein.