A novel semi-empirical topological descriptor Nt and the application to study on QSPR/QSAR
✍ Scribed by Congyi Zhou; Changming Nie; Shan Li; Zhonghai Li
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 141 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
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: R~CV~, SEP~CV~ and S~CV~, which demonstrate the wide potential of the Nt descriptor for applications to QSPR/ QSAR. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007