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Updated: Aug 16, 2025

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
Published on: February 23, 2024
Protein-protein interaction prediction methods: from docking-based to AI-based approaches
Yuko Tsuchiya1, Yu Yamamori1, Kentaro Tomii1
1Artificial Intelligence Research Center (AIRC), National Institute of Advanced Industrial Science and Technology (AIST), 2-4-7 Aomi, Koto-Ku, Tokyo, 135-0064 Japan.
Abstract:
Protein-protein interactions (PPIs), such as protein-protein inhibitor, antibody-antigen complex, and supercomplexes play diverse and important roles in cells. Recent advances in structural analysis methods, including cryo-EM, for the determination of protein complex structures are remarkable. Nevertheless, much room remains for improvement and utilization of computational methods to predict PPIs because of the large number and great diversity of unresolved complex structures. This review introduces a wide array of computational methods, including our own, for estimating PPIs including antibody-antigen interactions, offering both historical and forward-looking perspectives.
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