Abstract
Computational prediction of drug-target interaction (DTI) is very important for the new drug discovery. Currently, graph convolutional networks (GCNs) have been gained a lot of momentum, as its performance on non-Euclidean data. Although drugs and targets are two typical non-Euclidean data, many problems are also existed when use GCNs in DTI prediction. Firstly, most state-of-the-art GCN models are prone to the vanishing gradient problem, which is more serious in DTI prediction, as the number of interactions is limit. Secondly, a suitable graph is hardly defined for GCN in DTI prediction, as the relationship between the samples is not explicitly provided. To overcome the above problems, in this paper, a multiple output graph convolutional network (MOGCN) based DTI prediction method is designed. MOGCN enhances its learning ability with many new designed auxiliary classifier layers and a new designed graph calculation method. Many auxiliary classifier layers can increase the gradient signal that gets propagated back, utilize multi-level features to train the model, and use the features produced by the higher, middle or lower layers in a unified framework. The graph calculation method can use both the label information and the manifold. The conducted experiments validate the effectiveness of our MOGCN.
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Acknowledgments
The authors thank the members of Machine Learning and Artificial Intelligence Laboratory, School of Computer Science and Technology, Wuhan University of Science and Technology, for their helpful discussion within seminars. This work was supported by, National Natural Science Foundation of China (No.61972299, 61502356), Zhejiang Provincial Natural Science Foundation (No.LQ18F020006, LQ18F020007), Hubei Province Natural Science Foundation of China (No. 2018CFB526).
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Ye, Q., Zhang, X., Lin, X. (2021). Drug-Target Interaction Prediction via Multiple Output Graph Convolutional Networks. In: Huang, DS., Jo, KH., Li, J., Gribova, V., Premaratne, P. (eds) Intelligent Computing Theories and Application. ICIC 2021. Lecture Notes in Computer Science(), vol 12838. Springer, Cham. https://doi.org/10.1007/978-3-030-84532-2_9
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