Predicting human microbe-drug associations based on graph attention network

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Author: SHI Sairu ¹ KONG Shu ²  ZHANG Ji ¹

Affiliation: 1. School of Mathematics and Statistics, Henan University of Science and Technology, Luoyang 471023, Henan Province, China 2. School of Science, Beijing University of Civil Engineering and Architecture, Beijing 102616, China

Keywords: Microbe-drug associations Multiple kernel fusion Graph attention network Heterogeneous network Cross validation

DOI: 10.12173/j.issn.1004-4337.202309229

Reference: Shi SR, Kong S, Zhang J. Predicting human microbe-drug associations based on graph attention network[J]. Journal of Mathematical Medicine, 2024, 37(2): 81-90. DOI: 10.12173/j.issn.1004-4337.202309229[Article in Chinese]  Copied

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Abstract

Objective Graph attention network (GAT) was used to predict the potential association between human microbes and drugs.

Methods Three commonly used microbe-drug associations (MDA) datasets including MDAD, aBiofilm and Drug Virus were selected. Based on the rich biological information in the datasets, a heterogeneous network was constructed and a GAT-based framework for predicting MDA called GATMDA was proposed, which was used to predict the association between microbes and drugs.

Results Compared with the existing eight prediction methods, GATMDA had better prediction effect on three datasets through three cross-validation methods. During the performance evaluation of 5-fold cross-validation on three datasets, the area under the curve (AUC) were 0.988 6, 0.994 1, and 0.983 6, respectively, and the area under the precision-recall curve (AUPR) were 0.966 7, 0.986 9 and 0.879 5. The effectiveness of GATMDA in predicting MDA was further validated through case studies.

Conclusion Based on GAT, the GATMDA model can effectively predict MDA through the constructed heterogeneous network.

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