AI in Drug Discovery 2025
Date & Time - March 10th-11th, 2025
Location - London, United Kingdom
Schrödinger is excited to be participating in the AI in Drug Discovery 2025 conference taking place on March 10th – 11th in London, United Kingdom. Join us for a presentation by Sathesh Bhat, Executive Director of Schrödinger Therapeutics Group, titled “Advancing drug discovery programs with machine learning-enhanced in silico design.” Stop by our booth to speak with Schrödinger scientists.
MAR 10 | 11:00AM CET Advancing drug discovery programs with machine learning-enhanced in silico design
Speaker:
Sathesh Bhat, Executive Director, Schrödinger Therapeutics Group
Abstract:
Recent advances in integrating machine learning and physics-based calculations have transformed pre-clinical drug discovery. In this presentation, we demonstrate how large-scale de novo design workflows dramatically accelerated an EGFR discovery project, enabling the exploration of 23 billion designs and identification of four novel scaffolds with favorable potency and property profiles in just six days. We also showcase the application of de novo core design strategies to develop selective scaffolds targeting WEE1, where our automated approaches generated novel chemotypes achieving >10,000x selectivity over PLK1 while maintaining potent target inhibition. Finally, we introduce FEP+ Protocol Builder, representing a new paradigm in combining machine learning with physics-based methods. This system uses active learning to systematically optimize free energy perturbation protocols, automating what has traditionally been a manual, expertise-driven process. Integrating machine learning with rigorous physics-based calculations exemplifies how hybrid computational approaches can provide both speed and accuracy in modern drug discovery.
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