Free Energy Methods to Assist Drug Discovery: Studies of Affinity, Permeability and Dynamics

There are key pharmaceutical properties that make for ideal drugs. Therefore, the ability to accurately predict these properties ahead of time has potential to speed up the design of new drugs, and reduce the cost of drug discovery. In this research, we have applied computational methods to show that we can prospectively predict three pharmaceutical properties. Specifically, we report the prediction of: potency (binding affinity), oral availability ('gut'/'cellular' membrane permeability), and for the long time scale atomic motions of biologically relevant protein structures.