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Probe Before You Edit: Probing-Guided Molecular Optimization for LLM Agents in Structure-Based Drug Design

Zaifei Yang, Weiyu Chen, Yaqing Wang, James Kwok
Jun 3, 2026 at 04:00
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arXiv:2606.00555v2 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 affinity and druggability -- which single optimization steps rarely improve together. To quantify this...

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