Jiankun Lyu

Jiankun Lyu, Ph.D., is an Assistant Professor at The Rockefeller University, affiliated with the Department of Biochemistry, Biophysics, Chemical Biology, and Structural Biology. He leads the EVNIN FAMILY LABORATORY OF COMPUTATIONAL MOLECULAR DISCOVERY, focusing on computational methods to discover novel small-molecule therapeutics. His work integrates molecular docking, virtual screening, and cheminformatics to explore vast chemical spaces for drug discovery.

Education:

• B.E. in Pharmaceutical Engineering, East China University of Science & Technology (2013)
• Ph.D. in Pharmaceutical Science, East China University of Science & Technology (2019)
• Postdoctoral Researcher at University of California, San Francisco (2019–2022)

Research Interests: The lab develops computational algorithms to screen ultra-large chemical libraries (e.g., 'make-on-demand' platforms) for ligand discovery, with applications in cancer, immunology, and neuroscience. Key projects include optimizing molecular docking techniques, expanding chemical space exploration, and engineering chemogenetic tools using novel chemotypes.

Publications: Recent work highlights the use of AlphaFold2 structures to guide ligand discovery and the development of ultra-large library docking platforms. These efforts aim to address challenges in screening billions of molecules efficiently.

Awards:

• Irma T. Hirschl and Monique Weill-Caulier Trust Research Award (2023)
• Searle Scholar (2024)

Lab & Collaborations: The lab collaborates with the David Rockefeller Graduate Program and Tri-Institutional Ph.D. Programs in Chemical Biology and Computational Biology & Medicine. Ongoing projects include experimental validation of understudied protein targets and expanding chemogenetic tools for in vivo studies.