Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulin binding affinity of the 31 benchmark steroids data set

Juan A. Castillo-Garit, Yovani Marrero-Ponce, Francisco Torrens

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

42 Citas (Scopus)

Resumen

A quantitative structure-activity relationship (QSAR) study to predict the relative affinities of the steroid 'benchmark' data set to the corticosteroid-binding globulin (CBG) is described. It is shown that the 3D-chiral quadratic indices closely correlate with the measured CBG affinity values for the 31 steroids. The calculated descriptors were correlated with biological data through multiple linear regressions. Two statistically significant models were obtained when non-stochastic (R = 0.924 and s = 0.46) as well as stochastic (R = 0.929 and s = 0.46) 3D-chiral quadratic indices were used. A leave-one-out (LOO) approach to model validation is used here; the best results obtained in the cross-validation procedure with non-stochastic (q 2 = 0.781) and stochastic (q2 = 0.735) 3D-chiral quadratic indices are better or similar to most of the 3D-QSAR approaches reported so far. These results support the idea that the 3D-chiral quadratic indices may be helpful in prediction of the corticosteroid-binding affinity for new compounds.

Idioma originalInglés
Páginas (desde-hasta)2398-2408
Número de páginas11
PublicaciónBioorganic and Medicinal Chemistry
Volumen14
N.º7
DOI
EstadoPublicada - 1 abr. 2006
Publicado de forma externa

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