Seminar: “Developing and using free energy calculations to guide pharmaceutical lead optimization”

Special Seminar: Dr. David L. Mobley, UC Irvine

Associate Professor

Pharmaceutical Sciences, University of California, Irvine

Abstract: I will give an overview of recent work in the group developing and applying computational tools for pharmaceutical drug discovery, with a particular focus on drug lead optimization. A major focus of the group is on predicting protein-ligand binding affinities, so I discuss our work in that area, and highlight some key lessons learned, such as the potential importance of multiple binding modes, relatively slow transition times between binding modes, and the importance of protein conformational change and rearrangement on binding. I also discuss recent work to provide more accurate binding mode predictions, and set this in the context of larger trends in the field in terms of predictive computational methods.