In:
Journal of Computational Chemistry, Wiley, Vol. 28, No. 15 ( 2007-11-30), p. 2413-2423
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
Type of Medium:
Online Resource
ISSN:
0192-8651
,
1096-987X
Language:
English
Publisher:
Wiley
Publication Date:
2007
detail.hit.zdb_id:
1479181-X
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