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2D-Discrete Fourier Transform: Generalization of the MIA-QSAR strategy in molecular modeling
ArticleAbstract: Adequate alignment of chemical structure images with respect to the basic scaffold in a series of chPalabras claves:2D-Discrete Fourier Transform, Magnitude spectrum, MIA-QSAR, multivariate imageAutores:Freitas M.P., Stephen Jones BarigyeFuentes:scopusMIA-plot: A graphical tool for viewing descriptor contributions in MIA-QSAR
ArticleAbstract: A major challenge faced with the MIA-QSAR (Multivariate Image Analysis applied to Quantitative StrucPalabras claves:Autores:Duarte M.H., Freitas M.P., Nunes C., Stephen Jones BarigyeFuentes:scopusTowards molecular design using 2D-molecular contour maps obtained from PLS regression coefficients
ArticleAbstract: The multivariate image analysis descriptors used in quantitative structure-activity relationships arPalabras claves:drug design, Multivariate image analysis, partial least squares, QSARAutores:Borges C.N., Freitas M.P., Stephen Jones BarigyeFuentes:scopuspK<inf>a</inf> modeling and pbkp_rediction of a series of pH indicators through genetic algorithm-least square support vector regression
ArticleAbstract: The pKa values of a series of 107 indicators have been modeled by means of a quantitative structure-Palabras claves:GA-LSSVR, PH indicators, pK a, quantitative structure-property relationships, SUPPORT VECTOR MACHINESAutores:Freitas M.P., Goodarzi M., Pablo R. Duchowicz, Wu C.H.Fuentes:scopus