Template-Based Docking Using Automated Maximum Common Substructure Identification with EnzyDock: Mechanistic and Inhibitor Docking

. The latter case exemplifies the use of MCS with EnzyDock's covalent docking capabilities and QM/MM scoring option. We show that different protocols of the implemented MCS algorithm are needed to obtain mechanistic consistency (i.e., similar poses) in mechanistic docking or to accurately dock chemically diverse ligands in inhibitor docking. Although the current implementation is specific for EnzyDock, the findings should be general and transferable to additional docking programs.