| 三维全息原子场作用矢量用于HEPT类抗艾滋病药物的QSAR研究 |
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| 引用本文： | 仝建波,周鹏,张生万,梁桂兆,田菲菲,李美萍,李声时. 三维全息原子场作用矢量用于HEPT类抗艾滋病药物的QSAR研究[J]. 物理化学学报, 2006, 22(6): 721-725. DOI: 10.3866/PKU.WHXB20060615 |
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| 作者姓名： | 仝建波 周鹏 张生万 梁桂兆 田菲菲 李美萍 李声时 |
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| 作者单位： | College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, P. R. China; College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China; Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing Municipality, Chongqing 400044, P. R. China |
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| 基金项目： | 山西省科技攻关计划;重庆市应用基础研究基金 |
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| 摘 要： | 采用本实验室新近提出的三维全息原子场作用矢量表征34个1-[(2-羟乙氧)甲基]-6-苯硫基胸腺嘧啶(HEPT)类抗艾滋病药物结构并与其活性建立定量构效关系模型. 采用逐步回归对变量进行筛选后, 运用多元线性回归(multiple linear regression, MLR)建模的复相关系数(R2cum)、交互校验的复相关系数(Q2cum)和模型的标准偏差(SD)分别为R2cum=0.928、Q2cum=0.883与SD=0.43, 均优于Hancsh报道的值(R2cum=0.911、Q2cum=0.863与SD=0.45). 模型具有良好的稳定性和预测能力, 表明三维全息原子场作用矢量能较好表征该类分子结构信息, 值得进一步推广应用.
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| 关 键 词： | 三维全息原子场作用矢量 1-[(2-羟乙氧基)甲基]-6-(苯巯基)胸腺嘧啶 定量构效关系 抗艾滋病药物 |
| 收稿时间： | 2005-12-13 |
| 修稿时间： | 2006-02-28 |
QSAR Studies of Anti-HIV Drug HEPT Using 3D-HoVAIF |
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| TONG,Jian-Bo,ZHOU,Peng,ZHANG,Sheng-Wan,LIANG,Gui-Zhao,TIAN,Fei-Fei,LI,Mei-Ping,LI,Sheng-Shi. QSAR Studies of Anti-HIV Drug HEPT Using 3D-HoVAIF[J]. Acta Physico-Chimica Sinica, 2006, 22(6): 721-725. DOI: 10.3866/PKU.WHXB20060615 |
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| Authors: | TONG Jian-Bo ZHOU Peng ZHANG Sheng-Wan LIANG Gui-Zhao TIAN Fei-Fei LI Mei-Ping LI Sheng-Shi |
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| Affiliation: | College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, P. R. China; College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China; Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing Municipality, Chongqing 400044, P. R. China |
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| Abstract: | |
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| Keywords: | Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) 1-[(2-hydroxyethoxy)- methyl]-6-(phenylthio)thymine (HEPT) Quantitative structure-activity relationship(QSAR) Anti-HIV drug |
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