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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:scopusA simple method to predict blood-brain barrier permeability of drug-like compounds using classification trees
ArticleAbstract: Background: To know the ability of a compound to penetrate the blood-brain barrier (BBB) is a challePalabras claves:blood-brain barrier, classification tree, molecular descriptor, Neuropharmaceuticals, Quantitative Structure-Activity Relationship, WEKAAutores:Garit J., Gerardo M. Casañola-Martin, Pham-The H., Stephen Jones Barigye, Thu H.L.T.Fuentes:scopusColoured chemical image-based models for the prediction 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 identification of chemical compounds with potential anti-Chagas activity using a classification tree
ArticleAbstract: Chagas disease is endemic to 21 Latin American countries and is a great public health problem in thaPalabras claves:Anti-chagasic action, Chagas disease, classification tree, TRYPANOSOMA CRUZI, Virtual ScreeningAutores:Garit J., Pérez-Doñate V., Pérez-Giménez F., Pham-The H., Stephen Jones Barigye, Torrens F.Fuentes: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:scopusComputational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review
ArticleAbstract: Scientific and consumer interest in healthy foods (also known as functional foods), nutraceuticals aPalabras claves:Cosmeceuticals, docking, Health foods, Machine learning, molecular dynamics, Nutraceuticals, QSARAutores:Carpio L.E., Gozalbes R., Sanz Y., Stephen Jones BarigyeFuentes:scopusAssessing the chemical-induced estrogenicity using in silico and in vitro methods
ArticleAbstract: Multiple substances are considered endocrine disrupting chemicals (EDCs). However, there is a signifPalabras claves:Endocrine disruptor, Estrogen receptor, Pbkp_redictive toxicology, Persistent organic pollutant, QSAR, Reporter gene assayAutores:Amber M., Connolly L., Gozalbes R., Jorge E.G., Stephen Jones BarigyeFuentes:scopusAtom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems
ArticleAbstract: Applications of computational methods to predict binding affinities for protein/drug complexes are rPalabras claves:Autores:Champion C., Labute P., Liu Z., Moitessier N., Stephen Jones Barigye, Wei W.Fuentes:scopusAtom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules
ArticleAbstract: We previously implemented a well-known qualitative chemical principle into an accurate quantitativePalabras claves:Autores:Labute P., Liu Z., Moitessier N., Shahamat M., 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:scopus