| 分子表面随机采样分析法用于药物定量构效关系研究 |
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| 引用本文： | 任彦荣. 分子表面随机采样分析法用于药物定量构效关系研究[J]. 化学通报, 2011, 74(5): 434-438 |
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| 作者姓名： | 任彦荣 |
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| 作者单位： | 重庆教育学院生物与化学工程系,重庆,400067 |
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| 基金项目： | 重庆市教委科学技术研究项目 |
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| 摘 要： | 考虑药物配基与蛋白质受体的3类非键作用模式,利用蒙特卡罗随机采样技术得到了一种分子结构性质表达方法:分子表面随机采样分析(RaSMS).同时,定义了蛋白质原子探针、虚拟受体可及表面、表面随机采样目标面积逼近法等多个相关概念,在理论和算法上对该法进行了可行性分析.在此基础上,对31个标准甾体化合物进行了定量构效关系(QS...
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| 关 键 词： | 定量构效关系 分子表面随机采样分析 甾体化合物 |
Random Sampling Analysis on Molecular Surface and Its Applications to Drug QSARs |
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| Ren Yanrong. Random Sampling Analysis on Molecular Surface and Its Applications to Drug QSARs[J]. Chemistry, 2011, 74(5): 434-438 |
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| Authors: | Ren Yanrong |
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| Affiliation: | Ren Yanrong(Department of Biological and Chemical Engineering,Chongqing Education College,Chongqing 400067) |
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| Abstract: | Based on three types of molecular nonbonding interactions and the Monte Carlo technology,a new molecular characterization method named random sampling analysis on molecular surface(RaSMS) was proposed for studying the relationship between structure and activity of drug molecules.In this procedure,the conceptions of atomic probe of protein(APP),pseudo-receptor accessible surface(PRAS),and approach to aimed area by random sampling on molecular surface(ARSMS) were defined.Subsequently,this method was tested on... |
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| Keywords: | Quantitative structure-activity relationship Random sampling analysis on molecular surface Steroid benchmark |
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