Gregory Ross

Improving Affinity Calculations for Drug-Protein Interactions

Research

Virtual screening is a vital cog in the drug discovery process. It is a computational tool used to rapidly assess which compounds from a chemical library are most likely to bind strongly to a pharmacological protein target. The chemical libraries can be huge, so each potential ligand has to be processed as fast as possible.

My research is in developing methodologies that can calculate the free energy of ligand binding accurately and rapidly. I am currently interested in the structure and thermodynamics of water around a ligand in an aqueous solution as well as around the apo-protein binding site. My DPhil is funded through the SABS IDC and I am jointly supervised by Dr. Phil Biggin and Dr. Garrett M. Morris.

Publications

G.A. Ross, G. M. Morris, P.C. Bigging, Rapid and Accurate Prediction and Scoring of Water Molecules in Protein Binding Sites, PLOS-One, In Press