Dr. Koes’s grant, “Methods, Tools and Resources for Interactive Online Virtual Screening and Lead Optimization,” was scored in the top 1% of proposals and selected for renewal by the NIGMS.
The proposed work will accelerate the pace of drug discovery by developing, validating, and testing new methods, tools, and resources for structure-based drug design. Two fundamental challenges of structure-based drug design are the accurate scoring and ranking of protein-ligand structures, which identifies active compounds, and the ability to efficiently search a large number of ligands, which ensures that active compounds are sampled. This proposal will address these challenges by developing a novel approach for protein-ligand scoring and expanding the size of the chemical space that can be efficiently searched during lead optimization. The methods will be validated by their prospective application toward the discovery of new anti-cancer molecules and will be made readily accessible through online resources and open-source tools.