CBSG_DPI — A Deep Learning Method for Drug-target Interactions Based on a Graph Convolutional Neural Network

Yuyu GAN, Yanjia YU, Yongshang YU, Le ZHONG, Yong LIU

Journal of Systems Science and Information ›› 2025, Vol. 13 ›› Issue (2) : 203-220.

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Journal of Systems Science and Information ›› 2025, Vol. 13 ›› Issue (2) : 203-220. DOI: 10.12012/JSSI-2023-0122

CBSG_DPI — A Deep Learning Method for Drug-target Interactions Based on a Graph Convolutional Neural Network

  • Yuyu GAN1(Email), Yanjia YU1(Email), Yongshang YU1(Email), Le ZHONG1(Email), Yong LIU2,*(Email)
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Abstract

Drug-protein interaction (DPI) prediction in drug discovery and new drug design plays a key role, but the traditional in vitro experiments would incur significant temporal and financial costs, cannot smoothly advance drug-protein interaction research, so many computer prediction models have emerged, and the current commonly used is based on deep learning method. In this paper, a deep learning model Computer-based Drug-Protein Interaction CBSG_DPI is proposed to predict drug-protein interactions. This model uses the protein features extracted by the Computed Tomography CT and Bert method and the drug features extracted by the SMILES2Vec method and input into the graph convolutional neural network (GCN) to complete the prediction of drug-protein interactions. The obtained results show that the proposed model can not only predict drug-protein interactions more accurately but also train hundreds of times faster than the traditional deep learning model by abandoning the traditional grid search algorithm to find the best parameters.

Key words

deep learning / graph convolutional neural network / drug-target interactions / CBSG_DPI

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Yuyu GAN, Yanjia YU, Yongshang YU, Le ZHONG, Yong LIU. CBSG_DPI — A Deep Learning Method for Drug-target Interactions Based on a Graph Convolutional Neural Network. Journal of Systems Science and Information, 2025, 13(2): 203-220 https://doi.org/10.12012/JSSI-2023-0122
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