MOTIVATION Exploring drug-protein interactions (DPIs) provides a rapid and precise approach to assist in laboratory experiments for discovering new drugs. Network-based methods usually utilize a drug-protein association network and predict DPIs by the information of its associated proteins or drugs, called "guilt-by-association" principle. However, the "guilt-by-association" principle is not always true because sometimes similar proteins cannot interact with similar drugs. Recently, learning-based methods learn molecule properties underlying DPIs by utilizing existing databases of characterized interactions but neglect the network-level information. RESULTS We propose a novel method, namely BridgeDPI. We devise a class of virtual nodes to bridge the gap between drugs and proteins and construct a learnable drug-protein association network. The network is optimized based on the supervised signals from the downstream task - the DPI prediction. Through information passing on this drug-protein association network, a graph neural network can capture the network-level information among diverse drugs and proteins. By combining the network-level information and the learning-based method, BridgeDPI achieves significant improvement in three real-world DPI datasets. Moreover, the case study further verifies the effectiveness and reliability of BridgeDPI. AVAILABILITY The source code of BridgeDPI can be accessed at https://github.com/SenseTime-Knowledge-Mining/BridgeDPI.
BridgeDPI: A Novel Graph Neural Network for Predicting Drug-Protein Interactions.