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使用多图卷积网络预测药物与 G 蛋白偶联受体之间的关联。

Predicting associations between drugs and G protein-coupled receptors using a multi-graph convolutional network.

机构信息

School of Computer Science and Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201, China; Hunan Key Laboratory for Service Computing and Novel Software Technology, Hunan University of Science and Technology, Xiangtan, Hunan 411201, China.

Department of Electrical and Electronic Engineering, The University of Hong Kong, Hong Kong 999077, China.

出版信息

Comput Biol Chem. 2024 Jun;110:108060. doi: 10.1016/j.compbiolchem.2024.108060. Epub 2024 Apr 2.

Abstract

Developing new drugs is an expensive, time-consuming process that frequently involves safety concerns. By discovering novel uses for previously verified drugs, drug repurposing helps to bypass the time-consuming and costly process of drug development. As the largest family of proteins targeted by verified drugs, G protein-coupled receptors (GPCR) are vital to efficiently repurpose drugs by inferring their associations with drugs. Drug repurposing may be sped up by computational models that predict the strength of novel drug-GPCR pairs interaction. To this end, a number of models have been put forth. In existing methods, however, drug structure, drug-drug interactions, GPCR sequence, and subfamily information couldn't simultaneously be taken into account to detect novel drugs-GPCR relationships. In this study, based on a multi-graph convolutional network, an end-to-end deep model was developed to efficiently and precisely discover latent drug-GPCR relationships by combining data from multi-sources. We demonstrated that our model, based on multi-graph convolutional networks, outperformed rival deep learning techniques as well as non-deep learning models in terms of inferring drug-GPCR relationships. Our results indicated that integrating data from multi-sources can lead to further advancement.

摘要

开发新药是一个昂贵且耗时的过程,经常涉及安全问题。通过发现先前经过验证的药物的新用途,药物重用来帮助绕过药物开发的耗时和昂贵的过程。作为经证实的药物靶向的最大蛋白质家族,G 蛋白偶联受体 (GPCR) 对于通过推断它们与药物的关联来有效地重新利用药物至关重要。通过预测新型药物-GPCR 对相互作用强度的计算模型可以加速药物重利用。为此,已经提出了许多模型。然而,在现有的方法中,药物结构、药物-药物相互作用、GPCR 序列和亚家族信息不能同时考虑,以检测新型药物-GPCR 关系。在这项研究中,基于多图卷积网络,开发了一个端到端的深度模型,通过结合来自多源的数据,有效地和精确地发现潜在的药物-GPCR 关系。我们证明,我们的基于多图卷积网络的模型在推断药物-GPCR 关系方面优于竞争的深度学习技术和非深度学习模型。我们的结果表明,整合多源数据可以带来进一步的进展。

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