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

In three linesPROBE, an optimization framework for LLM agents in drug design, resolves the conflict between binding affinity and druggability. Through controlled edit probing and pocket-specific site mapping, it guides a multi-agent loop (affinity, druggability, co-optimization) on CrossDocked2020 with SOTA results.

Summary generated by Claude — human-verified