Virtual drug screening (VDS) stream : Can new drugs be identified from virtual libraries of drug-like molecules?

Enzymatic proteins are at the heart of many disease processes. The ability to effectively target and inhibit their molecular function provides an opportunity to mitigate the deleterious outcomes of disease states in humans. However, identifying new drug leads using traditional methods is an expensive and time consuming process. This research stream uses computers to sift through libraries of chemical structures and predict which ones may bind most effectively to a protein that is a potential drug target. Through this work students are introduced to fundamental features of protein structures and of protein-ligand interactions. Virtual drug screening software is used and the results are then visualized and interpreted with a molecular graphics program. Several of the best candidate molecules can then be tested in the wet lab to determine their efficacy in comparison to the computational predictions.