利用图神经网络和异构数据,通过药物再利用发现隐藏的治疗适应症。

Adrián Ayuso-Muñoz, Lucía Prieto-Santamaría, Esther Ugarte-Carro, E. Serrano, A. Rodríguez-González
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引用次数: 0

摘要

近年来,药物再利用已经引起了许多人的注意。将现有药物重新用于新的治疗用途的做法有助于简化药物发现过程,从而降低与从头开发相关的成本和风险。以图的形式表示生物医学数据是描述信息底层结构的一种简单有效的方法。将深度神经网络与这些数据相结合,是解决药物再利用问题的一种很有前途的方法。本文提出了BEHOR,这是先前提出的重定向模型的一个更全面的版本。这两个版本都利用DISNET生物医学图作为信息的主要来源,为模型提供广泛而复杂的数据,以解决药物再利用的挑战。对于RepoDB测试中报告的指标,这个新版本的结果是AUROC的0.9604和AUPRC的0.9518。此外,还对一些新的预测进行了讨论,以证明模型的可靠性。作者认为,BEHOR有望产生药物再利用假设,并可能极大地造福该领域。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Uncovering hidden therapeutic indications through drug repurposing with graph neural networks and heterogeneous data.
Drug repurposing has gained the attention of many in the recent years. The practice of repurposing existing drugs for new therapeutic uses helps to simplify the drug discovery process, which in turn reduces the costs and risks that are associated with de novo development. Representing biomedical data in the form of a graph is a simple and effective method to depict the underlying structure of the information. Using deep neural networks in combination with this data represents a promising approach to address drug repurposing. This paper presents BEHOR a more comprehensive version of the REDIRECTION model, which was previously presented. Both versions utilize the DISNET biomedical graph as the primary source of information, providing the model with extensive and intricate data to tackle the drug repurposing challenge. This new version's results for the reported metrics in the RepoDB test are 0.9604 for AUROC and 0.9518 for AUPRC. Additionally, a discussion is provided regarding some of the novel predictions to demonstrate the reliability of the model. The authors believe that BEHOR holds promise for generating drug repurposing hypotheses and could greatly benefit the field.
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