Journal
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
Volume 74, Issue 1-4, Pages 57-66Publisher
SPRINGER
DOI: 10.1007/s10847-010-9881-6
Keywords
15-Crown-5 ethers; Stability constant; QSPR; Genetic algorithm; MLR; Applicability domain
Categories
Funding
- Islamic Azad University, Kermanshah Branch, Kermanshah, Iran
Ask authors/readers for more resources
A genetic algorithm based multiple linear regressions (GA-MLR) method was applied for quantitative structure property relationship (QSPR) modeling of stability constants for 65 complexes of 1,4,7,10,13-pentaoxacyclopentadecane ethers (15C5) with sodium cation (Na+). The best subset of molecular descriptors was selected with genetic algorithm subset selection procedure, to a variety of theoretical molecular descriptors, calculated by the Dragon software. The MLR model was developed with particular attention to external validation and applicability domain (AD). The validation was performed on the internal and external validation sets. The QSPR model presented in this study showed most accurate predictions with the leave one out cross validated variance ( = 0.88) and the external-validated variance ( = 0.82). The AD of the models was analysed by the leverage approach.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available