An end-to-end heterogeneous graph representation learning-based framework for drug-target interaction prediction.

Accurately identifying potential drug-target interactions (DTIs) is a key step in drug discovery. Although many related experimental studies have been carried out for identifying DTIs in the past few decades, the biological experiment-based DTI identification is still timeconsuming and expensive. Therefore, it is of great significance to develop effective computational methods for identifying DTIs. In this paper, we develop a novel 'end-to-end' learning-based framework based on heterogeneous 'graph' convolutional networks for 'DTI' prediction called end-to-end graph (EEG)-DTI. Given a heterogeneous network containing multiple types of biological entities (i.e. drug, protein, disease, side-effect), EEG-DTI learns the low-dimensional feature representation of drugs and targets using a graph convolutional networks-based model and predicts DTIs based on the learned features. During the training process, EEG-DTI learns the feature representation of nodes in an end-to-end mode. The evaluation test shows that EEG-DTI performs better than existing state-of-art methods. The data and source code are available at: https://github.com/MedicineBiology-AI/EEG-DTI. © The Author(s) 2021. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Citation

Jiajie Peng, Yuxian Wang, Jiaojiao Guan, Jingyi Li, Ruijiang Han, Jianye Hao, Zhongyu Wei, Xuequn Shang. An end-to-end heterogeneous graph representation learning-based framework for drug-target interaction prediction. Briefings in bioinformatics. 2021 Sep 02;22(5)

PMID: 33517357

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