Pair-complete structural gating enables Pareto optimization of de novo cyclic peptides with preserved binding geometry and improved developability
Yuanchao Hou, Yixin Zhang, Zhuoyan Liu, 彭新发, Ziye Liu, Miyesier Yusupujiang, You Xu, Jiaxin Hu, Zhenming Liu, Shengwen Yang
This paper introduces RF-PepTune, a method that improves cyclic peptide design by preserving binding geometry while optimizing multiple properties, achieving higher success rates in structural and functional criteria.
bioRxiv · Sep 29, 2026 · PreprintBioinformatics