Drug-Target Interaction Prediction Using Multi-Head Self-Attention and Graph Attention Network.

Identifying drug-target interactions (DTIs) is an important step in the process of new drug discovery and drug repositioning. Accurate predictions for DTIs can improve the efficiency in the drug discovery and development. Although rapid advances in deep learning technologies have generated various computational methods, it is still appealing to further investigate how to design efficient networks for predicting DTIs. In this study, we propose an end-to-end deep learning method (called MHSADTI) to predict DTIs based on the graph attention network and multi-head self-attention mechanism. First, the characteristics of drugs and proteins are extracted by the graph attention network and multi-head self-attention mechanism, respectively. Then, the attention scores are used to consider which amino acid subsequence in a protein is more important for the drug to predict its interactions. Finally, we predict DTIs by a fully connected layer after obtaining the feature vectors of drugs and proteins. MHSADTI takes advantage of self-attention mechanism for obtaining long-dependent contextual relationship in amino acid sequences and predicting DTI interpretability. More effective molecular characteristics are also obtained by the attention mechanism in graph attention networks. Multiple cross validation experiments are adopted to assess the performance of our MHSADTI. The experiments on four datasets, human, C.elegans, DUD-E and DrugBank show our method outperforms the state-of-the-art methods in terms of AUC, Precision, Recall, AUPR and F1-score. In addition, the case studies further demonstrate that our method can provide effective visualizations to interpret the prediction results from biological insights.