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Xiaohu Hu

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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. · 0 citations

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