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arXiv AI By Zaifei Yang, Weiyu Chen, Yaqing Wang, James Kwok

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

Read the original on arXiv AI →

arXiv:2606. 00555v1 Announce Type: new 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.

Summary generated by The Flow from the publisher's feed. The full article lives at arXiv AI.

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