A set of novel structural descriptors (molecular hybridization electronegativity-distance vector, VMEDh) was put forward, and the quantitative structure–activity relationship (QSAR) of a series of 17α-Acetoxyprogest...A set of novel structural descriptors (molecular hybridization electronegativity-distance vector, VMEDh) was put forward, and the quantitative structure–activity relationship (QSAR) of a series of 17α-Acetoxyprogesterones (APs) was investigated. Taking into account the effect of various hybridized orbits on atomic electronegativities, we developed the structure descriptors with amended electronegativities to build a QSAR model. The 10-parameter model based on VMEDh yields a correlation coefficient R=0.972 and standard deviation SD=0.262, which are more desirable than those of the previous molecular electonegativity-distance vector (MEDV-4) (R=0.969, SD=0.275). By stepwise multiple linear regression, several parameters are selected to construct optimal models. The 7-parameter model based on VMEDh has R=0.960 and SD=0.276; its correlation coefficient (RCV) and standard deviation (SDCV) for leave-one-out procedure crossvalidation are respectively RCV=0.890 and SDCV=0.445. The 6-parameter MEDV-4 model has R=0.946, SD=0.304, RCV=0.903 and SDCV=0.406. It is demonstrated that VMEDh has desirable estimation performance and good predictive capability for this series of chemical compounds.展开更多
Based on molecular topological chemical theory,as well as the structural characteristic and the valence connection bonding atom i,we introduced structure information index mE(m=0,1).Combing with electronic structure p...Based on molecular topological chemical theory,as well as the structural characteristic and the valence connection bonding atom i,we introduced structure information index mE(m=0,1).Combing with electronic structure parameter of chlorophenols,the new method with ANN analysis was used to predict the biology-toxicity parameters of chlorophenols.The prediction result was more satisfied than others analysis.展开更多
基金Funded by Chongqing Medical University Scientific Research Foundation
文摘A set of novel structural descriptors (molecular hybridization electronegativity-distance vector, VMEDh) was put forward, and the quantitative structure–activity relationship (QSAR) of a series of 17α-Acetoxyprogesterones (APs) was investigated. Taking into account the effect of various hybridized orbits on atomic electronegativities, we developed the structure descriptors with amended electronegativities to build a QSAR model. The 10-parameter model based on VMEDh yields a correlation coefficient R=0.972 and standard deviation SD=0.262, which are more desirable than those of the previous molecular electonegativity-distance vector (MEDV-4) (R=0.969, SD=0.275). By stepwise multiple linear regression, several parameters are selected to construct optimal models. The 7-parameter model based on VMEDh has R=0.960 and SD=0.276; its correlation coefficient (RCV) and standard deviation (SDCV) for leave-one-out procedure crossvalidation are respectively RCV=0.890 and SDCV=0.445. The 6-parameter MEDV-4 model has R=0.946, SD=0.304, RCV=0.903 and SDCV=0.406. It is demonstrated that VMEDh has desirable estimation performance and good predictive capability for this series of chemical compounds.
文摘Based on molecular topological chemical theory,as well as the structural characteristic and the valence connection bonding atom i,we introduced structure information index mE(m=0,1).Combing with electronic structure parameter of chlorophenols,the new method with ANN analysis was used to predict the biology-toxicity parameters of chlorophenols.The prediction result was more satisfied than others analysis.
基金Program for New Century Excellent Talents in University ( Grant No NCET-08-0774)the National S & T Major Project of China ( Grant No 2009ZX09501-001)the 111 Project ( Grant No B07023)
