Xun Li

 Lead the Molecular Informatics department to support and drive small molecule and biologics drug discovery projects with computational approaches, including CADD, AIDD, cheminformatics, bioinformatics, molecular modeling, research informatics, data science, etc.  Establish the Hengrui LingShu AIDD&CADD Platform for small molecule and biologics drug discovery and development, with evaluating, applying and developing the cutting-edge computational methods and technologies.  Recruit, mentor and manage interdisciplinary talents to build the scientific computing team and collaborate closely with chemistry and biology teams.  Represent Hengrui on CADD and AIDD (in small molecule and biologics drug discovery) for internal and external communications and collaborations.

• Build and lead the Molecular Modeling group to support and drive small molecule and biologics drug discovery with computational approaches including CADD, cheminformatics, bioinformatics, molecular modeling, machine learning/deep learning, and database/web system development, etc.; • Lead cross-functional team to develop novel drug discovery technology platform driven by scientific computing; • Lead the computational support to DNA-encoded library (DEL) platform and single-domain antibody (sdAb) platform; • Structure modeling and simulation of G protein-coupled receptor (GPCR) and other drug targets; • Antibody library design, antibody modeling and engineering; • Small molecule library design, virtual screening and hit/lead optimization; • Develop and apply artificial intelligence (AI)-based technologies in drug discovery; • Supervise postdoc project as co-PI with academic institution.

• Coordinate cross-functional project of biologics drug discovery; • Protein/antibody/peptide design and engineering via sequence/structure analysis and molecular modeling; • Bioinformatics analysis in protein library construction and drug target identification/validation; • Establish and develop research informatics tools, procedures and database systems for workflow management and productivity improvement.

Mentors: Prof. Janet Thornton, Dr. Maja Kӧhn and Prof. Matthias Wilmanns • A systematic study on human phosphatases and their protein and non-protein substrates; • Prediction and experimental verification of novel peptide targets of PTP1B; • Protein structure analysis of human PRLs and their homologs; • Molecular modeling of PRL-3 in active conformation and binding mode prediction for phosphoinositide ligand to understand enzyme-substrate recognition; • Molecular modeling of DAPK1 to elucidate autoinhibitory phosphorylation mechanism; • Development of DEPOD (the human DEPhOsphorylation Database) describing human active phosphatases, their protein and non-protein substrates, and pathway involvements; • Development of CaMKipedia (the human CaM Kinase Encyclopedia), a manually curated online database collecting human Ca2+/calmodulin-dependent protein kinases, their substrates and pathway involvements.

Mentors: Prof. Janet Thornton, Dr. Maja Kӧhn and Prof. Matthias Wilmanns • A systematic study on human phosphatases and their protein and non-protein substrates; • Molecular modeling and simulation; • Database development.

Prof. Renxiao Wang’s group • Molecular modeling and computer-aided drug design; • Protein expression and purification, in vitro bioassay and screening.

Supervisor: Prof. Baoxiang Zhao Dissertation: Synthesis of α-substituted γ-butyrolactones