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SAR and QSAR in Environmental Research(7)
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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: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: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:scopusAntiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones
ArticleAbstract: Protozoan parasites have been one of the most significant public health problems for centuries and sPalabras claves:Antimalarial, Antiprotozoan database, Antitoxoplasma, antitrichomonas, Antitrypanosomal, classification model, Cytotoxicity, In silico study, In vitro assay, Leishmanicide, Machine learning-based QSAR, Non-stochastic and stochastic linear indices, ToMoCoMD-CARDD softwareAutores:Arán V.J., Cabrera-Serra M.G., Chicharro R., García-Domenech R., García-Sánchez R.N., García-Trevijano J.A.E., Gómez-Barrio A., Ibarra-Velarde F., López-Arencibia A., Lorenzo-Morales J., Machado-Tugores Y., Martín-Navarro C., Martínez-Fernández A.R., Martins Alho M.A., Meneses-Marcel A., Mondragón M., Mondragón R., Montero-Torres A., Nogal-Ruiz J.J., Pérez-Giménez F., Piñero J.E., Rivera N., Rolón M.S., Stephen Jones Barigye, Tytgat J., Vega M.C., Yovani Marrero-PonceFuentes: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:scopusDevelopment of an in silico model of DPPH free radical scavenging capacity: Prediction 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:scopus