Atom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds

Juan A. Castillo-Garit, Oscar Martinez-Santiago, Yovani Marrero-Ponce, Gerardo M. Casañola-Martín, Francisco Torrens

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

31 Citas (Scopus)

Resumen

The recently introduced bilinear indices are applied to the QSAR/QSPR studies of heteroatomic molecules. These novel atom-based molecular fingerprints are used to predict the boiling point of 28 alkyl-alcohols and partition coefficient, specific rate constant and antibacterial activity of 34 2-furylethylenes derivatives. The obtained models are statistically significant and show rather very good stability in a cross-validation experiment. The comparison with other approaches exposes a good behavior of our method in this QSPR studies. The obtained results suggest that with the present method, it is possible to obtain a good estimation of physical, chemical and physicochemical properties for organic compounds.

Idioma originalInglés
Páginas (desde-hasta)107-112
Número de páginas6
PublicaciónChemical Physics Letters
Volumen464
N.º1-3
DOI
EstadoPublicada - 13 oct. 2008
Publicado de forma externa

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