Rigid Protein-Protein Docking via Equivariant Elliptic-Paraboloid Interface Prediction
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Keywords: Equivariant Graph Neural Network, rigid body protein-protein docking, interface fitting
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Abstract: The study of rigid protein-protein docking plays an essential role in a variety of tasks such as drug design and protein engineering. Recently, several learning-based methods have been proposed for the task, exhibiting much faster docking speed than those computational methods. In this paper, we propose a novel learning-based method called ElliDock, which predicts an elliptic paraboloid to represent the protein-protein docking interface. To be specific, our model estimates elliptic paraboloid interfaces for the two input proteins respectively, and obtains the roto-translation transformation for docking by making two interfaces coincide. By its design, ElliDock is independently equivariant with respect to arbitrary rotations/translations of the proteins, which is an indispensable property to ensure the generalization of the docking process. Experimental evaluations show that ElliDock achieves the fastest inference time among all compared methods, and outperforms state-of-the-art learning-based methods, like DiffDock-PP and Alphafold-Multimer, for particularly antibody-antigen docking.
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Primary Area: applications to physical sciences (physics, chemistry, biology, etc.)
Submission Number: 5550
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