Drug metabolism and toxicity prediction has become an essential integral part of the drug design and development. The accessible binding site of compounds towards the metal atom of drug metabolizing enzymes and their intrinsic reactivities decide the metabolic fate of compounds. During my PhD, we have developed a methodology which was based on a combination of docking followed by molecular orbital (MO) calculations to predict the metabolic sites of a molecule. A brief discussion about this method can be found here. Here in postdoctoral research, we have studied the ligand access and egress route to/from the Cytochrome P450 enzymes. This study gave an atomistic view of the ligand tunnels. A details discussion about ligand tunnel can be found here.
Currently, I am working small molecule toxicity prediction project with PharmCADD.