A novel semi-empirical topological descriptor Nt and the application to study on QSPR/QSAR
Congyi Zhou
School of Chemistry and Chemical Engineering, Nanhua University, Hengyang, People's Republic of China 421001
Search for more papers by this authorCorresponding Author
Changming Nie
School of Chemistry and Chemical Engineering, Nanhua University, Hengyang, People's Republic of China 421001
Department of Applied Chemistry, School of Science and Engineering, Waseda University, Tokyo, Japan 169-8555
School of Chemistry and Chemical Engineering, Nanhua University, Hengyang, People's Republic of China 421001Search for more papers by this authorShan Li
School of Chemistry and Chemical Engineering, Nanhua University, Hengyang, People's Republic of China 421001
Search for more papers by this authorZhonghai Li
School of Life Science and Technology, Central South University of Forestry and Technology, Changsha, People's Republic of China 410004
Search for more papers by this authorCongyi Zhou
School of Chemistry and Chemical Engineering, Nanhua University, Hengyang, People's Republic of China 421001
Search for more papers by this authorCorresponding Author
Changming Nie
School of Chemistry and Chemical Engineering, Nanhua University, Hengyang, People's Republic of China 421001
Department of Applied Chemistry, School of Science and Engineering, Waseda University, Tokyo, Japan 169-8555
School of Chemistry and Chemical Engineering, Nanhua University, Hengyang, People's Republic of China 421001Search for more papers by this authorShan Li
School of Chemistry and Chemical Engineering, Nanhua University, Hengyang, People's Republic of China 421001
Search for more papers by this authorZhonghai Li
School of Life Science and Technology, Central South University of Forestry and Technology, Changsha, People's Republic of China 410004
Search for more papers by this authorAbstract
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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
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