Deep Attention Network for Identifying Ligand-Protein Binding Sites

One of the critical aspects of structure-based drug design is to choose important druggable binding sites in the protein's crystallography structures. As experimental processes are costly and time-consuming, computational drug design using machine learning algorithms is recommended. Over recent years, deep learning methods have been utilized in a wide variety of research applications such as binding site prediction. In this study, a new combination of attention blocks in the 3D U-Net model based on semantic segmentation methods is used to improve localization of pocket prediction. The attention blocks are tuned to find which point and channel of features should be emphasized along spatial and channel axes. Our model's performance is evaluated through extensive experiments on several datasets from different sources, and the results are compared to the most recent deep learning-based models. The results indicate the proposed attention model (Att-UNet) can predict binding sites accurately, i.e. the overlap of the predicted pocket using the proposed method with the true binding site shows statistically significant improvement when compared to other state-of-the-art models. The attention blocks may help the model focus on the target structure by suppressing features in irrelevant regions.