Hunan Provincial Key Lab on Bioinformatics, School of Computer Science and Engineering, Central South University, Changsha, China.
School of Computer and Information Engineering, Henan University, Kaifeng, 475001, China.
BMC Bioinformatics. 2020 Sep 17;21(Suppl 13):387. doi: 10.1186/s12859-020-03682-4.
Drug discovery is known for the large amount of money and time it consumes and the high risk it takes. Drug repositioning has, therefore, become a popular approach to save time and cost by finding novel indications for approved drugs. In order to distinguish these novel indications accurately in a great many of latent associations between drugs and diseases, it is necessary to exploit abundant heterogeneous information about drugs and diseases.
In this article, we propose a meta-path-based computational method called NEDD to predict novel associations between drugs and diseases using heterogeneous information. First, we construct a heterogeneous network as an undirected graph by integrating drug-drug similarity, disease-disease similarity, and known drug-disease associations. NEDD uses meta paths of different lengths to explicitly capture the indirect relationships, or high order proximity, within drugs and diseases, by which the low dimensional representation vectors of drugs and diseases are obtained. NEDD then uses a random forest classifier to predict novel associations between drugs and diseases.
The experiments on a gold standard dataset which contains 1933 validated drug-disease associations show that NEDD produces superior prediction results compared with the state-of-the-art approaches.
药物发现需要大量的资金和时间投入,并且风险很高。因此,药物重定位已成为一种通过为已批准药物寻找新适应症来节省时间和成本的热门方法。为了在药物和疾病之间大量潜在关联中准确区分这些新适应症,有必要利用药物和疾病的丰富异质信息。
在本文中,我们提出了一种基于元路径的计算方法 NEDD,用于使用异质信息预测药物和疾病之间的新关联。首先,我们通过整合药物-药物相似性、疾病-疾病相似性和已知的药物-疾病关联,构建了一个无向图形式的异质网络。NEDD 使用不同长度的元路径来显式捕捉药物和疾病内部的间接关系或高阶邻近性,从而获得药物和疾病的低维表示向量。然后,NEDD 使用随机森林分类器来预测药物和疾病之间的新关联。
在包含 1933 个已验证的药物-疾病关联的黄金标准数据集上的实验表明,与最先进的方法相比,NEDD 产生了更好的预测结果。