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AI Durg Discovery

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Zou Yike PhD AI Durg Discovery

Zou Yike (PhD), Associate Professor (Tenure-Track), PhD advisor, and group leader at the School of Pharmacy / Zhangjiang Institute for Advanced Study, Shanghai Jiao Tong University. My research group focuses on the application of artificial intelligence and computer-aided technology in the field of new drug research and development. By integrating cutting-edge computational techniques and experimental methods, I aim to accelerate the development of innovative drugs for fatal diseases. My academic journey began at Chengdu University of Traditional Chinese Medicine, under the mentorship of Professor Guo Li, studying the bioactive compounds of traditional Chinese medicine formulations. I subsequently joined the research group of Mark Hamman at the University of Mississippi, working on the discovery of marine natural products. I graduated with a PhD degree from the University of Pennsylvania, under the supervision of Professor Amos B. Smith, III, focusing on the total synthesis of complex natural products. During the postdoctoral period, I worked with Professor Ken Houk at the University of California, Los Angeles, where we designed novel enzyme frameworks from scratch with computer-aided technology, and elucidated the mechanisms of enzyme, small molecule, and transition metal catalyzed reactions applying computational chemistry. I also served as a lecturer for the Chem14D “Organic Reaction and Pharmaceutics” course, teaching over 300 pre-medical students in English. I later joined the Lawrence Livermore National Laboratory as a researcher, applying computer-aided technology to accelerate the development of new drugs, day-to-day collaboration with biopharmaceutical companies. With a diverse research background in both academia and industry, experimental and computation, I integrate cross-disciplinary technologies in computer science, chemistry, and biology to accelerate new drug development. I have published 52 academic papers to date, including more than 10 as the first author or corresponding author in Nature Chemistry, Nature Catalysis, and JACS. I have delivered multiple oral presentations at important academic conferences such as the American Chemical Society Annual Meeting and National Organic Chemistry Symposium. I have presented special seminars at the University of Southern California, Michigan State University, etc. I served as a peer reviewer for prestigious academic journals like Nature Catalysis and JACS.

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My research group focuses on applying advanced computer technologies to design cyclic peptide and proteins with desired functions. The specific aims are (1) application of AI and computer technology in the R&D of cyclic peptide drug leads; and (2) application of AI and computer technology in enzyme engineering and de novo design.