Webinar: From Prediction to Decision:
Streamlining Binding Affinity Workflows
About this session
A webinar with Hyesu Jang, Ph.D, Lead Scientific Developer
Relative binding free energy (RBFE) methods can provide valuable guidance for compound prioritization; the challenge is balancing accuracy, cost, and turnaround time.
In this webinar Dr. Jang explores how FE-NES delivers RBFE calculations that scale to the thousands and beyond. By leveraging efficient sampling and massive parallelization in Orion®, FE-NES enables teams to generate binding affinity predictions fast enough to support iterative design cycles and rapid decision-making.
What you'll learn
- How FE-NES uses non-equilibrium switching to increase the throughput of RBFE calculations while maintaining competitive accuracy.
- Strategies for further accelerating affinity prediction with Rapid FE-NES.
- A case study on the Tyk2 kinase illustrating how FE-NES integrates with other tools to iteratively design more potent analogs of hits from screening.
