A new descriptor,namely scores vector of zero dimension,one dimension,two dimension and three dimension(SZOTT),was derived from principle components analysis of a matrix of 1 369 structural variables including 0D,1D,2...A new descriptor,namely scores vector of zero dimension,one dimension,two dimension and three dimension(SZOTT),was derived from principle components analysis of a matrix of 1 369 structural variables including 0D,1D,2D and 3D information for 20 coded amino acids.SZOTT scales were then employed to express structures of 20 thromboplastin inhibitors and 34 bactericidal peptides.The correlation coefficients of both whole calibration(%R%2=%R%2cu)and of cross validation(%Q%2=%R%2cv)for the multiple-variable models by classical partial least squares(PLS)and orthogonal signal correction-partial least squares(OSC-PLS)of 20 thromboplastin inhibitors were 0.989 and 0.748,0.994 and 0.936,respectively.%R%2 and %Q%2 for the models by PLS and OSC-PLS of 34 bactericidal peptides were 0.619 and 0.406,0.910 and 0.503,respectively.Satisfactory results obtained showed that structural information related to biological activity in both data sets could be described by SZOTT which included plentiful information related to biological activity,and which was conveniently operated and easy interpreted.,also predictive capability of models were relative robust.There is a high prospect for SZOTT wide applications on quantitative sequence-activity modeling(QSAM)of peptides.展开更多
目的对23个四氢-咪唑-苯二氮酮(TIBO)类抗艾滋病药物分子进行定量构效关系(QSAR)研究。方法采用本实验室新近提出的三维全息原子场作用矢量(3D-HoVAIF)表征TIBO类抗艾滋病药物分子结构。然后运用偏最小二乘回归(partial least square re...目的对23个四氢-咪唑-苯二氮酮(TIBO)类抗艾滋病药物分子进行定量构效关系(QSAR)研究。方法采用本实验室新近提出的三维全息原子场作用矢量(3D-HoVAIF)表征TIBO类抗艾滋病药物分子结构。然后运用偏最小二乘回归(partial least square regression,PLS)建立3D-HoVAIF描述符与TIBO类抗艾滋病药物活性之间的QSAR模型。结果用此方法建模的复相关系数(R2cum)、交互校验复相关系数(Q2cum)和模型的标准偏差(SD)分别为R2cum=0.824,Q2cum=0.778与SD=0.56,均优于文献值。结论3D-HoVAIF能较好表征TIBO类抗艾滋病药物分子结构信息,因而能建立具有良好稳定性和预测能力的QSAR模型。展开更多
文摘A new descriptor,namely scores vector of zero dimension,one dimension,two dimension and three dimension(SZOTT),was derived from principle components analysis of a matrix of 1 369 structural variables including 0D,1D,2D and 3D information for 20 coded amino acids.SZOTT scales were then employed to express structures of 20 thromboplastin inhibitors and 34 bactericidal peptides.The correlation coefficients of both whole calibration(%R%2=%R%2cu)and of cross validation(%Q%2=%R%2cv)for the multiple-variable models by classical partial least squares(PLS)and orthogonal signal correction-partial least squares(OSC-PLS)of 20 thromboplastin inhibitors were 0.989 and 0.748,0.994 and 0.936,respectively.%R%2 and %Q%2 for the models by PLS and OSC-PLS of 34 bactericidal peptides were 0.619 and 0.406,0.910 and 0.503,respectively.Satisfactory results obtained showed that structural information related to biological activity in both data sets could be described by SZOTT which included plentiful information related to biological activity,and which was conveniently operated and easy interpreted.,also predictive capability of models were relative robust.There is a high prospect for SZOTT wide applications on quantitative sequence-activity modeling(QSAM)of peptides.
文摘目的对23个四氢-咪唑-苯二氮酮(TIBO)类抗艾滋病药物分子进行定量构效关系(QSAR)研究。方法采用本实验室新近提出的三维全息原子场作用矢量(3D-HoVAIF)表征TIBO类抗艾滋病药物分子结构。然后运用偏最小二乘回归(partial least square regression,PLS)建立3D-HoVAIF描述符与TIBO类抗艾滋病药物活性之间的QSAR模型。结果用此方法建模的复相关系数(R2cum)、交互校验复相关系数(Q2cum)和模型的标准偏差(SD)分别为R2cum=0.824,Q2cum=0.778与SD=0.56,均优于文献值。结论3D-HoVAIF能较好表征TIBO类抗艾滋病药物分子结构信息,因而能建立具有良好稳定性和预测能力的QSAR模型。
