Jul 2026
Derisking Affinity Optimization for Macrocycles and Cyclic Peptides: High-Precision Free Energy Simulations across Five Diverse Targets.
A retrospective validation of the FEP+ framework across five diverse macrocyclic and cyclic peptide inhibitor series is presented, establishing FEP+ as an effective computational method for derisking and accelerating the discovery of clinically viable bRo5 therapeutics.
Ernest Awoonor-Williams, Alexandre Beautrait, Loukas Petridis et al.
· Journal of Chemical Informat... · 0 citations