A novel semi-empirical topological descriptor Nt and the application to study on QSPR/QSAR.
A novel semi-empirical topological descriptor Nt was proposed by revising the traditional distance matrix based on the equilibrium electronegativity and the relative bond length. Nt can not only efficiently distinguish structures of organic compounds containing multiple bonds and/or heteroatoms, but also possess good applications of QSPR/QSAR (quantitative structure-property/activity relationships) to a large diverse set of compounds, which are alkanes, alkenes, alkynes, aldehydes, ketones, thiols, and alkoxy silicon chlorides with all the correlation coefficients of the models over 0.99. The LOO CV (leave-one-out cross-validation) method was used to testify the stability and predictive ability of the models. The validation results verify the good stability and predictive ability of the models employing the cross-validation parameters: RCV, SEPCV and SCV, which demonstrate the wide potential of the Nt descriptor for applications to QSPR/QSAR.
Zhou
Congyi
C
School of Chemistry and Chemical Engineering, Nanhua University, Hengyang, People's Republic of China 421001.
Nie
Changming
C
Li
Shan
S
Li
Zhonghai
Z
D000447:Aldehydes / Q000737:chemistry; D000473:Alkanes / Q000737:chemistry; D017606:Chlorine Compounds / Q000737:chemistry; D004583:Electrons; D006838:Hydrocarbons / Q000737:chemistry; D007659:Ketones / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D017655:Silicon Compounds / Q000737:chemistry
D000447:Aldehydes; D000473:Alkanes; D017606:Chlorine Compounds; D006838:Hydrocarbons; D007659:Ketones; D017655:Silicon Compounds