| 引用本文: | 袁素素,叶秀云,鄢仁祥.基于蛋白质受体的药物分子计算机辅助设计策略[J].生物信息学,2024,22(3):159-173. |
| YUAN Susu,YE Xiuyun1，2，3，YAN Renxiang.Common strategies for computer aided design of drugmolecules based on protein receptors[J].Chinese Journal of Bioinformatics,2024,22(3):159-173. |
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| 基于蛋白质受体的药物分子计算机辅助设计策略 |
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袁素素1,2,叶秀云1,2,3,鄢仁祥1,2
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(1.福州大学 生物科学与工程学院,福州 350100;2.福建省海洋酶工程重点实验室,福州 350116;3.福建福大百特生物科技有限公司,福州 350100)
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| 摘要: |
| 药物分子计算机辅助设计是一种在计算机或者理论上通过构建具有一定潜在药理活性的新化学实体的分子模拟方法。近十几年来,高通量组学技术的快速发展为生物和化学药物分子设计提供了良好的数据支撑和研究契机。另外,现代社会对生物制药合理性以及作用机理理解的要求越来越高,行业普遍要求药物需要有高效、无毒或者低毒以及靶向性强等特点。随着越来越多与药物靶点相关的蛋白质结构通过实验方法解析出来,基于蛋白质受体的药物分子设计方法可行性进一步提高,其方法也变得越来越重要。基于蛋白质受体的药物分子设计方法,一般是以蛋白质以及配体的三维结构出发进行分析,这让药物分子先导物的发现更加理性化。随着相关实验数据的积累以及深度学习等算法的发展,从而可以进行更加科学的药物分子设计,这在一定程度上加快了新药研发的进程,并更有利于探索相应的分子机理。本文对基于蛋白质受体的药物分子设计方法的常用策略进行系统的回顾、总结和展望。 |
| 关键词: 分子模拟 蛋白质受体 计算机辅助药物分子设计 |
| DOI：10.12113/202302018 |
| 分类号:Q814,Q55 |
| 文献标识码:A |
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| Common strategies for computer aided design of drugmolecules based on protein receptors |
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YUAN Susu1,2, YE Xiuyun1,2,3, YAN Renxiang1,2
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(1.College of Biological Sciences and Engineering, Fuzhou University, Fuzhou 350100, China; 2.Fujian Key Laboratory of Marine Enzyme Engineering, Fuzhou 350100,China; 3.Fujian Fuda Baite Biotechnology Co., Ltd. Fuzhou 350100,China)
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| Abstract: |
| Computer aided design of drug molecules is a molecular simulation method by constructing new chemical entities with certain potential pharmacological activity in computer or theory. In the past decade, the rapid development of high-throughput omics technologies provides good data support, and researches opportunity for the molecular design of biological and chemical drugs. Moreover, modern society has higher requirements for biopharmaceuticals, which generally needs the features of high efficiency, non-toxic or low toxicity and strong targeting. As more and more structures of proteins relating to drug-targets are resolved through experimental methods, drug molecular design methods based on protein receptors become more feasible and important. Drug molecular design methods based on protein receptors are generally analyzed based on the three-dimensional structures of proteins and ligands, which makes the discovery of lead compounds more rational, and more scientific design can be carried out. With the accumulation of relevant experimental data and the development of algorithms such as deep learning, more scientific drug molecular design can be carried out, which speeds up the development process of new drugs to some extent and is more conducive to exploring corresponding molecular mechanisms. In this paper, the common strategies of protein receptor based drug molecular design methods are systematically reviewed and prospected. |
| Key words: Molecular simulation Protein receptor Computer aided drug design |
