COMPUTING AFFINITY FOR PROTEIN-PROTEIN INTERACTION

    公开(公告)号:US20240029820A1

    公开(公告)日:2024-01-25

    申请号:US18225098

    申请日:2023-07-21

    CPC classification number: G16B15/30 G16B15/20

    Abstract: Techniques are provided for computing affinity for protein-protein interaction. 3D structure models of the first and second protein parts are generated using a trained first deep learning model. A 3D structure model of a protein-protein complex comprising the first and the second protein parts is generated using a trained second deep learning model. A low energy score state is determined for the 3D structure models of each of the first and second protein parts, and the protein-protein complex. A relax algorithm applied to amino acid side chain and backbone 3D structure models determines a low energy score state for the 3D structure models. Based on the low energy score states, an energy score is generated for the 3D structure models, and a score difference is determined between the energy scores, where the score difference defines a binding affinity score.

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