论文标题
用多键入无监督图嵌入的药理作用建模
Modeling Pharmacological Effects with Multi-Relation Unsupervised Graph Embedding
论文作者
论文摘要
药物对细胞,器官和系统的药理作用是指由药物产生的特定生化相互作用,这称为其作用机理。药物重新定位(或药物重新利用)是确定使用已批准或失败药物的新机会的基本问题。在本文中,我们提出了一种基于多重关系的无监督图嵌入模型的方法,该模型学习了药物和疾病的潜在表示,以便这些表示之间的距离揭示了重新定位机会。一旦获得了药物和疾病的表征,我们就会了解药物和疾病之间新联系(即新指示)的可能性。已知的药物适应症用于学习预测潜在适应症的模型。与现有的无监督图嵌入方法相比,我们的方法在ROC曲线下的面积显示出了出色的预测性能,我们介绍了在最近的生物医学文献上发现的重新定位机会的例子,这些示例也通过我们的方法预测。
A pharmacological effect of a drug on cells, organs and systems refers to the specific biochemical interaction produced by a drug substance, which is called its mechanism of action. Drug repositioning (or drug repurposing) is a fundamental problem for the identification of new opportunities for the use of already approved or failed drugs. In this paper, we present a method based on a multi-relation unsupervised graph embedding model that learns latent representations for drugs and diseases so that the distance between these representations reveals repositioning opportunities. Once representations for drugs and diseases are obtained we learn the likelihood of new links (that is, new indications) between drugs and diseases. Known drug indications are used for learning a model that predicts potential indications. Compared with existing unsupervised graph embedding methods our method shows superior prediction performance in terms of area under the ROC curve, and we present examples of repositioning opportunities found on recent biomedical literature that were also predicted by our method.