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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.

Develop new molecular docking algorithms

Test docking on understudied targets with potential therapeutic applications

Develop computational tools for the generation of new chemogenetic tools