中文关键词:芳胺喹唑啉衍生物抗胃癌活性电性距离矢量人工神经网络定量构效关系 英文关键词:arylamine quinazoline derivativeanti-gastric cancer activityelectronegativity distance vectorartificial neural networkquantitative structure-activity relationship(QSAR) 基金项目:国家自然科学基金项目(21075138)、结构化学国家重点实验室开放基金(2016003)、江苏省大学生创新创业训练项目和徐州工程学院大学生创新创业训练项目资助

作者	单位	E-mail
杨杰元	徐州工程学院化学化工学院	2756118016@qq.com
杨雪颖	徐州工程学院材化学院
杨沛艳	徐州工程学院材化学院
冯 惠	徐州工程学院材化学院	fenghuixzjs@sina.com
冯长君	徐州工程学院材化学院

摘要点击次数:193 全文下载次数:0 中文摘要: 基于分子电性距离矢量(Mt)表征21个芳胺喹唑啉衍生物的分子结构，并与其对人胃癌细胞的抗癌活性(pI)关联。通过最佳变量子集回归方法建立上述化合物抗胃癌活性的三参数(M15、M18、M82)的QSAR模型. 其交叉验证系数(Rcv2)、非交叉验证系数(R2)依次为0.386和0.737。通过R、Rcv2、VIF等检验, 模型具有较好的相关性、稳健性和预测能力。结果显示–CH2–、–CH<、–O–、–S–和–NH–等分子结构单元直接影响这些化合物的抗胃癌活性。将M15、M18、M82作为人工神经网络的输入层结点, 采用3:3:1的网络结构, 利用BP算法获得了一个令人满意的pI模型, 其R2和标准偏差SD分别为0.992和0.080, 表明pI与三参数呈现优异的非线性关系。 英文摘要: The structures of 21 arylamine quinazoline derivatives were characterized on the basis of a molecular electronegativity distance vector(Mt), which were related to anti-gastric cancer activity(pI) to human gastric cancer cells. The three-parameter (M15, M18, M82) QSAR model was established by using Leaps-and-Bounds regression analysis for pI of above compounds along with the Mt. The coefficients of the cross-validation (Rcv2) and non cross-validation (R2) for the pI model were 0.386 and 0.737, respectively. The QSAR model had better correlations, robustness, and prediction capability by using R, Rcv2, and VIF tests. The results showed that the molecular structural units: –CH2–, –CH<, –O–, –S– and –NH– were main factors to affect the loss traction activities of these compounds directly. When M15, M18, M82 were used as the input neurons of artificial neural network and the 3:3:1 network architecture was employed, a satisfactory BP-pI model were constructed with the back-propagation algorithm. Its correlation coefficient (R2) and the standard error(SD) were 0.992 and 0.080, respectively, indicating that pI had an excellent nonlinear correlation with 3 structural parameters. This paper provides a useful reference for the microscopic study of sports. 查看全文查看/发表评论下载PDF阅读器 相关附件：版权转让声明书 -->