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Coloured chemical image-based models for the pbkp_rediction of soil sorption of herbicides
ArticleAbstract: Herbicides with high soil sorption profiles constitute important organic pollutants leading to detriPalabras claves:Autores:Freitas M.P., Freitas M.R., Stephen Jones BarigyeFuentes:scopusComputational modelling of the antischistosomal activity for neolignan derivatives based on the MIA-SAR approach
ArticleAbstract: Theoretical models for exploring the antischistosomal activity of a dataset of 18 synthetic neolignaPalabras claves:HCA, MIA-SAR, PCa, PLS-DA, Schistosoma mansoniAutores:da Mota E.G., Duarte M.H., Freitas M.P., Stephen Jones BarigyeFuentes:scopusAug-MIA-SPR/PLS-DA classification of carbonyl herbicides according to levels of soil sorption
ArticleAbstract: A major challenge in the design of new herbicides lies in the development of highly active, environmPalabras claves:Aug-MIA-SPR, Carbonyl herbicides, PLS-DA, Soil sorptionAutores:Daré J.K., Freitas M.P., Freitas M.R., Stephen Jones BarigyeFuentes:scopus2D-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:scopusExploring MIA-QSARs' for antimalarial quinolon-4(1H)-imines
ArticleAbstract: A series of quinolon-4(1H)-imines have been recently discovered as antimalarials, targeting both thePalabras claves:MALARIA, multiple linear regression, Multivariate image analysis, PLS-DA, QSAR, Quinolon-4(1H)-iminesAutores:Duarte M.H., Freitas M.P., Stephen Jones BarigyeFuentes:scopusExploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants
ArticleAbstract: Biomagnification of organic pollutants in food webs has been usually associated to hydrophobicity anPalabras claves:Biomagnification, MIA-QSPR, MLR, Organochlorine pollutants, ValidationAutores:da Mota E.G., Duarte M.H., Freitas M.P., Ramalho T., Stephen Jones BarigyeFuentes:scopusDiscrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity
ArticleAbstract: We recently generalized the formerly alignment-dependent multivariate image analysis applied to quanPalabras claves:aromatase inhibitory activity, discrete Fourier transform, Multivariate image analysis, QSARAutores:Ausina P., Freitas M.P., Garit J., Sola-Penna M., Stephen Jones Barigye, Zancan P.Fuentes: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:scopusIs molecular alignment an indispensable requirement in the MIA-QSAR method?
ArticleAbstract: For a decade, the multivariate image analysis applied to quantitative structure-activity relationshiPalabras claves:2D-Discrete Fourier Transform, MCF-7 cells, multivariate image, Multivariate image analysis, quantitative structure activity relationshipAutores:Freitas M.P., 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:scopus