Dear OARC users,

The NJMS virtual seminar on AI for drug discovery might be interesting to some of you. Here are the details:

Dr. Pat Walters
Relay Therapeutics
Chief Data Officer
Date: Tuesday, April 4, 2023
Time: 12:00 PM
Zoom

Title: “There’s no free lunch, but you can get a discount – applying active learning in drug discovery”
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.