On August 18, 2020, Niu Huang, a senior researcher at the Beijing Institute of Biological Sciences, was invited to visit the National Key Laboratory of Microbial Technology and gave an academic lecture at the “Mountains and Seas: Knowing the Microorganism” series forums, titled “Leveraging Protein Structure for Novel Ligand Discovery via Physics-based Approaches”. The report was chaired by Professor Dalei Wu.

The researcher introduced the discovery of various lead compounds, including 5-HT2B receptor selective inhibitors that can treat irritable bowel syndrome, selective kinase inhibitors, and FTO inhibitors that improve obesity. He explained the physics-based hierarchical virtual screening methods, including high-throughput screening through molecular docking, MM-GB/SA optimization and scoring based on minimization, MM-PB/SA binding free energy estimation based on molecular dynamics, and precise affinity calculations through FEP/TI or PMF.

The group is committed to developing computational chemistry theory and molecular simulation techniques based on physical principles to study free energy and spatial conformational changes in molecular recognition processes (protein-protein, protein-nucleic acid, and protein-ligand interactions), so as to guide the modification of protein structure and function, and accelerate the design and development of new drugs. Computational methods have been applied to discover first-in-class drug lead compounds for novel drug targets in the fields of obesity, cancer and fibrosis.