Sathesh Bhat
Executive Director, Therapeutics Group Schrödinger
Seminars
Thursday 19th March 2026
Overcoming Data Scarcity & Cognitive Bottlenecks in Lead Optimization: A Physics-Based Generative AI Workflow for the Design of Selective Molecular Glues
12:30 pm
- Presenting a novel generative AI workflow synergizing de novo design and FEP+ simulations to tackle data scarcity and cognitive bottlenecks in lead optimization
- Autonomously identifying a high-affinity, highly selective design space, yielding a 57-fold increase in successful candidates when applied to p38α/MK2 molecular glue design
- Showing excellent pIC50 and up to 451-fold selectivity over p38α through experimental validation of three molecules and learning how this platform transforms multi-parameter lead optimization
