ToolMol integrates evolutionary algorithms with agentic LLMs and precise RDKit tools to optimize multi-objective drug properties, yielding ligands with over 10% better predicted binding affinity and 35% gains in absolute binding free energy on three protein targets.
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ToolMol: Evolutionary Agentic Framework for Multi-objective Drug Discovery
ToolMol integrates evolutionary algorithms with agentic LLMs and precise RDKit tools to optimize multi-objective drug properties, yielding ligands with over 10% better predicted binding affinity and 35% gains in absolute binding free energy on three protein targets.