Predicting Drugs for COVID-19/SARS-CoV-2 via Heterogeneous Graph Attention Networks

Abstract

Coronavirus Disease-19 (COVID-19) has led to global epidemics with high morbidity and mortality. However, there are currently no proven effective drugs targeting COVID19. Identifying drug-virus associations can not only provide insights into the understanding of drug-virus interaction mechanism, but also guide and facilitate the screening of compound candidates for antiviral drug discovery. In this work, we propose a novel framework of Heterogeneous Graph Attention Networks for Drug-Virus Association predictions, named HGATDVA. First, we fully incorporate multiple sources of biomedical data to construct abundant features for drugs and viruses. Second, we construct two drug-virus heterogeneous graphs. For each graph, we design a self-enhanced graph attention network (SGAT) to explicitly model the dependency between a node and its local neighbors and derive the graph-specific representations for nodes. Third, we further develop a neural network architecture with tri-aggregator to aggregate the graph-specific representations to generate the final node representations. Experiments on two datasets were conducted to demonstrate the effectiveness of our proposed method in identifying candidate drugs for viruses.