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Application of GA-MLR method in QSPR modeling of stability constants of diverse 15-crown-5 complexes with sodium cation

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Abstract

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 (\( {\text{Q}}_{\text{loo - cv}}^{2} \) = 0.88) and the external-validated variance (\( Q_{\rm ext}^{2} \) = 0.82). The AD of the models was analysed by the leverage approach.

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Acknowledgments

This work is supported by Islamic Azad University, Kermanshah Branch, Kermanshah, Iran.

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  1. Department of Chemistry, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran

    Shahin Ahmadi

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  1. Shahin Ahmadi
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Ahmadi, S. Application of GA-MLR method in QSPR modeling of stability constants of diverse 15-crown-5 complexes with sodium cation. J Incl Phenom Macrocycl Chem 74, 57–66 (2012). https://doi.org/10.1007/s10847-010-9881-6

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  • DOI: https://doi.org/10.1007/s10847-010-9881-6

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