Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design
arXiv:2606.00555v3 Announce Type: replace Abstract: Structure-based drug design increasingly employs LLM agents to iteratively refine ligands against a target pocket, yet a viable ligand must satisfy two often-conflicting objectives---binding…
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Published4 h ago (Tue, 27 Oct 2026 04:00:00 GMT)
RetrievedTue, 27 Oct 2026 07:00:32 GMT via rss
ClassifiedTue, 27 Oct 2026 07:03:51 GMT by nimble
AuthorZaifei Yang, Weiyu Chen, Yaqing Wang, James Kwok