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Probe Before You Edit: LLM agents for drug design

Arxiv CS.AI (top papers)

Paper introduces a probing-guided framework using LLM agents to optimize molecular ligands in structure-based drug design, balancing binding affinity and druggability. The method iteratively refines molecules via a probe-edit loop.

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9 days ago
Probe Before You Edit: LLM agents for drug design — AIBriefs