A new QSPR study on relative sweetness

Abstract:

The aim of this work was to develop pbkp_redictive structure-property relationships (QSPR) of natural and synthetic sweeteners in order to pbkp_redict and model relative sweetness (RS). The data set was composed of 233 sweeteners collected from diverse sources in the literature, which was divided into training (163) and test (70) molecules according to a procedure based on k-means cluster analysis. A total of 3763 non-conformational Dragon molecular descriptors were calculated which were simultaneously analyzed through multivariable linear regression analysis coupled with the replacement method variable subset selection technique. The established six-parameter model was validated through the cross-validation techniques, together with Y-randomization and applicability domain analysis. The results for the training set and the test set showed that the non-conformational descriptors offer relevant information for …

Año de publicación:

2016

Keywords:

Fuente:

google