AgenticPosesRanker ranks docking poses using six deterministic physical tools and LLM reasoning, achieving 50% best-pose accuracy that matches the Smina baseline on a balanced 10-system, 162-pose benchmark.
The PDBbind database: collection of binding affinities for protein–ligand complexes with known three-dimensional structures.Journal of Medicinal Chemistry, 47(12):2977–2980
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AgenticPosesRanker: An Agentic AI Framework for Physically Grounded Ranking of Protein-Ligand Docking Poses
AgenticPosesRanker ranks docking poses using six deterministic physical tools and LLM reasoning, achieving 50% best-pose accuracy that matches the Smina baseline on a balanced 10-system, 162-pose benchmark.