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Computational 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:scopusA simple method to pbkp_redict 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: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: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:scopusMulti-objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors
ArticleAbstract: Despite recent advances in Computer Aided Drug Discovery and High Throughput Screening, the attritioPalabras claves:4D-QSAR, Benzamide, Boosting Trees, Protein-ligand Docking, ROCK2, Virtual ScreeningAutores:Cardoso Gajo G., da Cunha E., Silva D.R., Stephen Jones BarigyeFuentes:scopusMolecular Modelling of Potential Candidates for the Treatment of Depression
ArticleAbstract: A lot of research initiatives in the last decades have been focused on the search of new strategiesPalabras claves:antidepressants, drug design, hexahydro-pyrrolo-isoquinoline derivatives, Molecular docking, Structure-activity relationshipsAutores:Fontes Ferreira da Cunha E., Santos-Garcia L., Silva D.R., Stephen Jones BarigyeFuentes:scopusQuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents
ArticleAbstract: The QuBiLs-MAS approach is used for the in silico modelling of the antifungal activity of organic moPalabras claves:Atom-based quadratic indices, linear discriminant analysis, QSAR model, QuBiLs-MAS software, virtual screening, antifungal agentAutores:Acevedo-Barrios R., Echeverría-Díaz Y., García-Bernal M., Gerardo M. Casañola-Martin, Medina-Marrero R., Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yovani Marrero-PonceFuentes:scopus