摘要
网络药理学与多向药理学等新兴学科的出现迫使科学家们重新认识与探索已有药物新的作用机制。药物靶点的预测对阐释药物分子作用机制和老药新用等领域都具有重大意义。本文结合近年来国内外多个课题组的研究成果,主要综述了当前几种基于化学信息学方法预测小分子潜在靶点的方法,包括基于配体结构特征的预测方法、基于蛋白结构特征的预测方法以及基于数据挖掘技术的预测方法,通过应用实例,说明这些方法的优势,并提出今后的发展方向。
The emerging of network pharmacology and polypharmacology forces the scientists to recognize and explore new mechanisms of existing drugs. The drug target prediction can play a key significance on the elucidation of the molecular mechanism of drugs and drug reposition. In this paper, we systematically review the existing approaches to the prediction of biological targets of small molecule based on chemoinformatics, including ligand-based prediction, receptor-based prediction and data mining-based prediction. We also depict the strength of these methods as well as their applications, and put forward their developing direction.
出处
《药学学报》
CAS
CSCD
北大核心
2014年第10期1357-1364,共8页
Acta Pharmaceutica Sinica
基金
重大新药创制项目(2014ZX09507003-002)
卫生行业科研专项(200802041)
国际合作项目(2011DFR31240)
关键词
化学信息学
靶点预测
数据挖掘
相似性搜索
chemoinformatics
target prediction
data mining
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