Case Studies

Identifying the correct binding mode(s) of a ligand/drug

To understand how a ligand molecule interacts with its acceptor at an atomic level is critical to the success of drug design and discovery. A combination of computational approaches are used to resolve the uncertainties in the binding mode (orientation, conformation, chirality, protonation and tautomeric states) of a bound ligand. An example of 3-methyl-4-hydroxy-coumarin is shown below, which could exhibit at least 20 possible binding modes.