GCHN-DTI: Predicting drug-target interactions by graph convolution on heterogeneous networks

Abstract

Determining the interaction of drug and target plays a key role in the process of drug development and discovery. The calculation methods can predict new interactions and speed up the process of drug development. In recent studies, the network-based approaches have been proposed to predict drug-target interactions. However, these methods cannot fully utilize the node information from heterogeneous networks. Therefore, we propose a method based on heterogeneous graph convolutional neural network for drug-target interaction prediction, GCHN-DTI (Predicting drug-target interactions by graph convolution on heterogeneous net-works), to predict potential DTIs. GCHN-DTI integrates network information from drug-target interactions, drug-drug interactions, drug-similarities, target-target interactions, and target-similarities. Then, the graph convolution operation is used in the heterogeneous network to obtain the node embedding of the drugs and the targets. Furthermore, we incorporate an attention mechanism between graph convolutional layers to combine node embedding from each layer. Finally, the drug-target interaction score is predicted based on the node embedding of the drugs and the targets. Our model uses fewer network types and achieves higher prediction performance. In addition, the prediction performance of the model will be significantly improved on the dataset with a higher proportion of positive samples. The experimental evaluations show that GCHN-DTI outperforms several state-of-the-art prediction methods.

Keywords: Drug; Drug-target interactions; Graph convolution; Heterogeneous network; Prediction.