arXiv Machine Learning By Guofeng Zhang, Rong Han, Xiaoyu Wang, Zhiyun Li, Zongbo Han, Xiaohong Liu, Guangyu Wang

FAR-DPO: Feasibility-Aware and Robust Direct Preference Optimization for Cyclic Peptide Design

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arXiv:2608. 19808v1 Announce Type: new Abstract: Cyclic peptides are emerging as promising molecular scaffolds in drug discovery due to their high binding affinity and structural stability.

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arXiv AI
Aug 13

A Modular Agentic Framework for Synthetically Constrained Multi-Objective Hit-to-Lead Optimization

arXiv:2608. 11483v1 Announce Type: new Abstract: Hit-to-lead optimization requires iterative design of hit analogs across competing potency, selectivity, physicochemical, pharmacokinetic, safety, and synthetic constraints.

By Kelvin P. Idanwekhai, Enes Kelestemur, Benjamin Strickland, Matthew Hart, Steini Davidsson, Angelos Angelopoulos, Ron Alterovitz, Marcello DeLuca, Alexander Tropsha