PointDE: Protein Docking Evaluation Using 3D Point Cloud Neural Network.

Protein-protein interactions (PPIs) play essential roles in many vital movements and the determination of protein complex structure is helpful to discover the mechanism of PPI. Protein-protein docking is being developed to model the structure of the protein. However, there is still a challenge to selecting the near-native decoys generated by protein-protein docking. Here, we propose a docking evaluation method using 3D point cloud neural network named PointDE. PointDE transforms protein structure to the point cloud. Using the state-of-the-art point cloud network architecture and a novel grouping mechanism, PointDE can capture the geometries of the point cloud and learn the interaction information from the protein interface. On public datasets, PointDE surpasses the state-of-the-art method using deep learning. To further explore the ability of our method in different types of protein structures, we developed a new dataset generated by high-quality antibody-antigen complexes. The result in this antibody-antigen dataset shows the strong performance of PointDE, which will be helpful for the understanding of PPI mechanisms.