Sabanci University, Istanbul, Turkey.
Acibadem University, Istanbul, Turkey.
J Mol Graph Model. 2018 Oct;85:91-96. doi: 10.1016/j.jmgm.2018.08.005. Epub 2018 Aug 14.
The Drug often binds to more than one targets defined as polypharmacology, one application of which is drug repurposing also referred as drug repositioning or therapeutic switching. The traditional drug discovery and development is a high-priced and tedious process, thus making drug repurposing a popular alternate strategy. We proposed an integrative method based on similarity scheme that predicts approved and novel Drug targets with new disease associations. We combined PPI, biological pathways, binding site structural similarities and disease-disease similarity measures. The results showed 94% Accuracy with 0.93 Recall and 0.94 Precision measure in predicting the approved and novel targets surpassing the existing methods. All these parameters help in elucidating the unknown associations between drug and diseases for finding the new uses for old drugs.
该药物通常与一个以上的靶点结合，这种现象被定义为多药理学，其中一个应用是药物重定位，也称为药物再定位或治疗转换。传统的药物发现和开发是一个高成本和繁琐的过程，因此使药物重定位成为一种流行的替代策略。我们提出了一种基于相似性方案的综合方法，用于预测具有新疾病关联的已批准药物和新型药物靶点。我们结合了蛋白质-蛋白质相互作用、生物途径、结合位点结构相似性和疾病-疾病相似性度量。结果表明，在预测已批准和新型靶点方面，该方法的准确率为 94%，召回率为 0.93，精度为 0.94，超过了现有方法。所有这些参数都有助于阐明药物和疾病之间的未知关联，从而为发现旧药物的新用途提供依据。
