Molecular Docking of Pharmaceutical Cocrystal As a Ligand: Do We Need to Rethink?

Molecular docking is a resourceful virtual screening tool for predicting the possible therapeutic activities of molecules and lowering the attrition rate at the early stage of drug design and development. Recently reports of molecular docking of cocrystals have been published to demonstrate their potential biological activities toward specific target proteins. Since regulatory bodies, e.g., U.S. FDA and EMA, do not identify cocrystal as a new molecular entity, it is not relevant to conduct such docking studies, especially in the case of orally administered cocrystals, by posing them as ligands instead of the parent API. This article showcases the noteworthy considerations regarding molecular docking studies of cocrystals as ligands.