Rotational Variance-Based Data Augmentation in 3D Graph Convolutional Network.

This work proposes the data augmentation by molecular rotation, with consideration that the protein-ligand binding events are rotation-variant. As a proof-of-concept, known active (i. e., 1-labeled) ligands to human β-secretase 1 (BACE-1) are rotated for the generation of 0-labeled data, and the rotation-dependent prediction accuracy of 3D graph convolutional network (3DGCN) is investigated after data augmentation. The data augmentation makes the orientation-recognizing ability of 3DGCN improved significantly in the classification task for BACE-1/ligand binding. Furthermore, the data-augmented 3DGCN has a capability for predicting active ligands from a candidate dataset, via improved performance of orientation recognition, which would be applied to virtual drug screening and discovery.