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SAR and QSAR in Environmental Research(3)
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scopus(17)
Computational 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:scopusDevelopment of an in silico model of DPPH free radical scavenging capacity: Pbkp_rediction of antioxidant activity of coumarin type compounds
ArticleAbstract: A quantitative structure-activity relationship (QSAR) study of the 2,2-diphenyl-l-picrylhydrazyl (DPPalabras claves:antioxidant, artificial neural networks, coumarin, Dpph, Free radical scavenger, MLP, QSARAutores:Jorge E.G., Rayar A.M., Rodríguez M.E.J., Stephen Jones Barigye, Veítia M.S.I.Fuentes: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:scopusElucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective
ArticleAbstract: The aryl hydrocarbon receptor (AhR) plays an important role in several biological processes such asPalabras claves:AhR antagonist, CALUX, linear discriminant analysis, POP, QSAR, toxicophoreAutores:Doan T.Q., Giner R.M., Gozalbes R., Jorge E.G., Muller M., Scippo M.L., Stephen Jones BarigyeFuentes:scopusDrug repositioning for novel antitrichomonas from known antiprotozoan drugs using hierarchical screening
ArticleAbstract: Aim: Metronidazole is the most widely used drug in trichomoniasis therapy. However, the emergence ofPalabras claves:antitrichomonas, QSAR, QuBiLS-MAS, ToMoCoMD-CARDD, Trichomonas vaginalisAutores:Arán-Redó V.J., César R. García-Jacas, Enrique Terán, García-Trevijano J.A.E., Gómez-Barrio A., Ibáñez-Escribano A., Machado-Tugores Y., Meneses-Marcel A., Nogal-Ruiz J.J., Stephen Jones Barigye, Yovani Marrero-PonceFuentes: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:scopusN-linear algebraic maps for chemical structure codification: A suitable generalization for atom-pair approaches?
ArticleAbstract: The present manuscript introduces, for the first time, a novel 3D-QSAR alignment free method (QuBiLSPalabras claves:3D Three-linear and four-linear indices, aggregation operator, Cramer's steroid, N-tuple simple stochastic and mutual probability matrices, N-tuple spatial-(Dis)similarity matrix, Principal Component Analysis, QSAR, QuBiLS-MIDAS N-tuples, Shannon entropy, ToMoCoMD-CARDD, Variability analysisAutores:César R. García-Jacas, Olivero-Verbel J., Rivera-Borroto O.M., Stephen Jones Barigye, Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusN-tuple topological/geometric cutoffs for 3D N-linear algebraic molecular codifications: variability, linear independence and QSAR analysis
ArticleAbstract: Novel N-tuple topological/geometric cutoffs to consider specific inter-atomic relations in the QuBiLPalabras claves:3D molecular descriptors, N-tuple molecular cutoffs, QSAR, QuBiLS-MIDAS, ToMoCoMD-CARDDAutores:César R. García-Jacas, Fernández-Castillo A., Hernández-Ortega T., Lisset Cabrera-Leyva, Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusIn silico antibacterial activity modeling based on the TOMOCOMD-CARDD approach
ArticleAbstract: In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteriPalabras claves:Antibacterial activity, Atom-based bilinear index, linear discriminant analysis, QSAR, ToMoCoMD-CARDD software, Virtual ScreeningAutores:Acevedo-Barrios R., Arán V.J., García-Bernal M., García-De La Vega J.M., García-Domenech R., Garit J., Medina-Marrero R., Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yovani Marrero-PonceFuentes:scopus