Current challenges with FEP+ in lead optimization
25 Jun 2025
Lead Generation & Optimization
- Where does FEP+ fail to provide reliable rank ordering in your lead optimization campaigns?
- What kinds of molecules or transformations have proven especially difficult to parameterize or converge in FEP+ workflows?
- How much manual effort and expert oversight does your team invest in setting up and troubleshooting FEP+ runs?
- Have you encountered situations where you couldn’t run FEP+ at all due to bad force fields or missing reference data? If so, what alternatives (if any) do you have in those scenarios?
- What role do you see for fast, approximate scoring functions earlier in the pipeline—especially ones that don’t require experimental calibration?
Industry Expert
