Survey of Similarity-Based Prediction of Drug-Protein Interactions

doi:10.2174/0929867326666190808154841
摘要

绝大多数药物的治疗活性是由它们与蛋白质的相互作用决定的。药物-蛋白相互作用的数据库主要集中在治疗性蛋白靶点上，而对脱靶点的认识比较零散和片面。弥合这一知识鸿沟的一种方法是利用计算方法预测给定药物分子的蛋白质靶标，或利用给定蛋白质靶标的相互作用药物。我们调查了在高影响场所发表的35种方法，这些方法基于药物之间的相似性和蛋白质靶点之间的相似性来预测DPIs。我们分析了这些方法用来计算相似性的已知PDIs的内部数据库，并研究了它们如何与12个公开的源数据库连接。我们将讨论这些内部数据库和源数据库之间的内容、影响和关系，以及它们发布和出版物的时间表。这35个预测因子利用并经常结合三种类型的相似性，考虑药物结构、药物图谱和靶序列。我们回顾了这些方法的预测架构、它们的影响，并解释了它们的内部DPIs数据库是如何链接到源数据库的。我们还包括这些预测器开发的详细时间表，并讨论当前资源和预测工具的潜在限制。最后，我们对相关数据库和方法的发展提出了几点建议。
关键词: 药物-蛋白质相互作用，药物-蛋白质相互作用预测，药物再利用，药物副作用，数据库，药物结构，蛋白质序列
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DOI https://dx.doi.org/10.2174/0929867326666190808154841	Print ISSN 0929-8673
Publisher Name Bentham Science Publisher	Online ISSN 1875-533X
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