Physics, Free Energy, & Drug Discovery: Inside Schrödinger's Computational Platform
Notas do episódio
In this episode of Data in Biotech, Ross Katz sits down with Robert Abel, Chief Scientific Officer of the Platform at Schrödinger, to explore how physics-based computational modeling is transforming drug discovery.
Robert unpacks why machine learning alone isn't enough to navigate the vast complexity of chemical space - an estimated at 10⁶⁰ possible drug-like molecules - and how integrating atomistic simulations with ML creates a more accurate, reliable, and scalable approach to identifying viable drug candidates. From free energy perturbation calculations to generative AI, Robert offers a rare inside look at how Schrödinger's technology platform is accelerating the path from target identification to clinical candidate and where the field is headed next.
What you’ll learn in this episode:
>> Why chemical space (~10⁶⁰ molecules) makes purely data-driven ML approaches fundamentally insufficient for drug discovery, and how physics-based sampling solves the training data problem
>> How free energy perturbation (FEP) calculations enable quantitative prediction of protein-ligand binding affinities at near-experimental accuracy (~1.2 kcal/mol RMSE)
>> How Schrödinger's active learning framework combines physics-based simulations and ML to triage billions of candidate molecules before committing to wet lab synthesis
>> Why Schrödinger operates across three business lines; software licensing, collaborative programs, and proprietary drug discovery and how each strengthens the underlying technology platform
>> Where the next frontiers lie: routine anti-target selectivity profiling, retrosynthetic AI integration, and the expanding role of generative ML in de novo molecular design
Meet our guest:
Robert Abel is Chief Scientific Officer, Platform at Schrödinger, where he helps lead the scientific direction behind computational approaches that support modern drug discovery and molecular design. With a PhD in Chemical Physics from Columbia University and a deep background in computational chemistry, he has held multiple senior science leadership roles at Schrödinger, guiding teams that build and scale scientific methods into production-grade platforms used across research and industry.
- Connect with Robert Abel on LinkedIn
About the host:
Ross Katz is Principal and Data Science Lead at CorrDyn. Ross specializes in building intelligent data systems that empower biotech and healthcare organizations to extract insights and drive innovation.
- Connect with Ross Katz on LinkedIn
Connect with us:
- Follow the podcast for more insightful discussions on the latest in biotech and data science.
- Subscribe and leave a review if you enjoyed this episode!
Sponsored by…
This episode is brought to you by CorrDyn, the leader in data-driven solutions for biotech and healthcare. Discover how CorrDyn is helping organizations turn data into breakthroughs at CorrDyn.