| 引用本文: | 牛步盈,孙菁菁,石江珊,郑明月,李叙潼.药物-靶点相互作用预测中的方法、数据及软件的发展现状[J].中国现代应用药学,2022,39(21):2809-2818. |
| NIU Buying,SUN Jingjing,SHI Jiangshan,ZHENG Mingyue,LI Xutong.Development of Methods, Data and Software for Drug Target Interaction Prediction[J].Chin J Mod Appl Pharm(中国现代应用药学),2022,39(21):2809-2818. |
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| 药物-靶点相互作用预测中的方法、数据及软件的发展现状 |
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牛步盈1,2, 孙菁菁1,2, 石江珊1,2, 郑明月1,2, 李叙潼1,2
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1.中国科学院上海药物研究所, 上海 201203;2.中国科学院大学, 北京 100049
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| 摘要: |
| 识别药物-靶点相互作用一直是新药发现进程中的重要步骤。由于体外实验的高成本性，基于计算机的药物-靶点相互作用预测方法将大大缩小化学空间的搜索范围，加快药物发现的进程。本文将介绍与药物-靶点预测密切相关的数据库软件和用于药物-靶点相互作用预测的主要方法，进而对药物-靶点相互作用预测问题进行总结和讨论。 |
| 关键词: 药物-靶点相互作用 新药发现 计算模型 人工智能 |
| DOI：10.13748/j.cnki.issn1007-7693.2022.21.017 |
| 分类号:R966 |
| 基金项目:临港实验室(LG202102-01)；上海市科技重大专项 |
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| Development of Methods, Data and Software for Drug Target Interaction Prediction |
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NIU Buying1,2, SUN Jingjing1,2, SHI Jiangshan1,2, ZHENG Mingyue1,2, LI Xutong1,2
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1.Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China;2.University of Chinese Academy of Sciences, Beijing 100049, China
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| Abstract: |
| Identifying drug-target interaction is an important step in the discovery of new drugs. Because of the high cost of the experiment in vitro, the computer based predictive method of drug-target interaction will greatly reduce the scope of the chemical space and accelerate the process of drug discovery. This paper introduces the data and software that are closely related to the drug-target prediction and main methods of its in-silico prediction. Then, the problems of drug target interaction prediction are summarized and discussed. |
| Key words: drug-target interaction drug discovery in-silico model artificial intelligence |
