The Lyu lab is particularly interested in molecular docking, a structure-based virtual screening method that can be used to evaluate virtual libraries of great size and diversity, followed by selection of the best-fitting molecules for synthesis and testing. With the recent availability of “make-on-demand” virtual libraries containing billions of molecules, there is a vast potential for ligand discovery. The lab is working on innovative approaches to leverage this expansive chemical space for structure-based drug design and to gain a deeper understanding of how structure and chemical space expansion can be utilized to create chemical tools for studying biology.