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(06): 721-725.
doi:
10.3866/PKU.WHXB20060615
Citation: 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(06): 721-725. doi: 10.3866/PKU.WHXB20060615
Citation: 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(06): 721-725. doi: 10.3866/PKU.WHXB20060615
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
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.
English
QSAR Studies of Anti-HIV Drug HEPT Using 3D-HoVAIF
Abstract:
A newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structure of anti-HIV drug-34 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio) thymine (HEPT). After the structural characterization, the descriptors obtained were screened by stepwise multiple regression (SMR). The cumulative multiple correlation coefficient(R2cum), cumulative leave-one-out cross-validated(Q2cum, and standard error (SD) were R2cum=0.928, Q2cum =0.883, and SD= 0.43, respectively, which were all better than previous report (R2cum=0.911, Q2cum =0.863, and SD= 0.45). The result showed that the model had favorable stability and od prediction capability and the 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction.
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