December 4, 2025Methods and ProtocolsOpen Access

AgentMol: Multi-Model AI System for Automatic Drug-Target Identification and Molecule Development

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AgentMol demonstrates improved drug-target identification and binding affinities using protein sequences in computational drug discovery.

Enhanced binding affinities predicted by a multi-model AI system, improving drug-target identification for new compounds.
Analysis utilized 470,560 ligand-protein pairs from the BindingDB database to validate model performance metrics.
AgentMol integrates multiple AI approaches, including regression convolutional neural networks for drug-target interaction prediction.
This innovative system may transform molecular discovery, making it faster and more efficient for researchers.

Karabowicz et al. (2025) studied this question.

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