Dr. Pat Walters
Chief Data Officer, Relay Therapeutics
Professor bio:
Pat Walters is Chief Data Officer at Relay Therapeutics in Cambridge, MA. Prior to joining Relay, he spent more than 20 years at Vertex Pharmaceuticals where he was Global Head of Modeling & Informatics. Pat is the 2023 recipient of the Herman Skolnik Award for Chemical Information Science from the American Chemical Society. He is a member of the editorial advisory boards for the Journal of Chemical Information and Modeling and Artificial Intelligence in the Life Sciences, and previously held a similar role with the Journal of Medicinal Chemistry. Pat is co-author of the book “Deep Learning for the Life Sciences”, published in 2019 by O’Reilly and Associates. He received his Ph.D. in Organic Chemistry from the University of Arizona where he studied the application of artificial intelligence in conformational analysis. Prior to obtaining his Ph.D., Pat worked at Varian Instruments as both a chemist and a software developer. He received his B.S. in Chemistry from the University of California, Santa Barbara.
Abstract:
While computational methods have become a mainstay in drug discovery programs, many calculations are too time-consuming to be applied to large datasets. Active learning (AL), a machine learning method used to direct a search iteratively, can enable the application of computationally expensive methods such as relative binding free energy (RBFE) to sets containing thousands of molecules. Moreover, AL can also be applied to virtual screening, enabling the rapid processing of billions of molecules. This presentation will provide an overview of two practical applications of AL in drug discovery.
