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Chemical synthesis and data science are two fields that operate in synergy. Molecules and the routes to synthesize them are easily represented as graphs while automated chemical synthesis strategies allow more and more synthesis data to be captured, for instance to feed machine learning algorithms. This talk will detail our work in the merger of chemical synthesis and data science focusing on a new class of amine-acid cross coupling reactions, and the computer-assisted synthesis of drugs and natural products. We have been exploring the breadth of all reactions that could exist, navigating combinatorial explosions of virtual and plausible reaction methods, routes to complex molecules, and the interconnectedness of reaction conditions, transformations, and biological functions for medicinal chemistry. Our agnostic view of reactions and their mechanisms has recently extended to diseases, with a focus on One Health. We aspire to produce medicines and treatments for exotic disease challenges in endangered species. We call this new area conservation chemistry, and examples from the frontlines of this field and lab-based research will be shared.

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Bio:

Tim Cernak was born in Montreal, Canada in 1980. He obtained a B.Sc. in Chemistry from University of British Columbia Okanagan and there studied the aroma profile of Chardonnay wines. Following PhD training in total synthesis with Prof. Jim Gleason at 91Ë¿¹ÏÊÓƵ, Tim was a FQRNT Postdoctoral Fellow with Tristan Lambert at Columbia University. From 2009–2018, Tim worked with the Medicinal Chemistry team at Merck Sharp & Dohme in Rahway and Boston. In 2018, Dr. Cernak joined the Department of Medicinal Chemistry at the University of Michigan in Ann Arbor as an Assistant Professor. The Cernak Lab is exploring an interface of chemical synthesis and AI for drug discovery. Tim is developing research in conservation chemistry, where chemists engage in preventing species extinction. Tim has received fellowships from the Alfred P. Sloan, Kavli Foundation, Anchor Point, Hypothesis Fund and Schmidt Futures Foundations. He has served on Scientific Advisory Boards for Scorpion Therapeutics, The Open Reaction Database, the Dundee Drug Discovery Unit, and the Acceleration Consortium Medicinal Chemistry Self-Driving Lab. Tim is a co[1]Founder of Iambic, Inc. He is a Research Fellow of Smithsonian’s National Zoo and Conservation Biology Institute.