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Computational discovery of novel anthelmintic natural compounds from Agave Brittoniana trel. Spp. Brachypus
ArticleAbstract: Helminth infections are a medical problem in the world nowadays. This report used bond-based 2D quadPalabras claves:Agave brittoniana Trel. spp. Brachypus, Anthelmintic Agent, Computational Screening, Fasciola hepática, LDA-Based QSAR Model, nonstochastic and stochastic bond-based quadratic indices, QuBiLS-MAS, ToMoCoMD-CARDD softwareAutores:Echevarría-Díaz Y., Guerra J.O., Macías F.A., Noel Perez, Nogueiras C.M., Olazabal E., Pérez-Giménez F., Serrano H.S., Simonet A.M., Yeniel González-Castañeda, Yovani Marrero-PonceFuentes:googlescopusComputational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis
ArticleAbstract: Herein we present results of a quantitative structure-activity relationship (QSAR) studies to classiPalabras claves:Bond-based quadratic indices, Cytotoxicity, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trypanosomicidal, Virtual ScreeningAutores:Bello A., Garit J., Gómez-Barrio A., Kouznetsov V.V., Montero A., Pérez-Giménez F., Rolón M.S., Torrens F., Torres D., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusDry selection and wet evaluation for the rational discovery of new anthelmintics
ArticleAbstract: Helminths infections remain a major problem in medical and public health. In this report, atom-basedPalabras claves:Anthelmintic activity, Computational Screening, free and open source software, indazole, LDA-Based QSAR Model, lead generation, non-stochastic and stochastic atom-based bilinear indices, QuBiLs-MAS module, ToMoCoMD-CARDD softwareAutores:Arán V.J., Castañeda Y.G., Garit J., Ibarra-Velarde F., Montenegro Y.V., Pérez-Giménez F., Pham-The H., Thu H.L.T., Torrens F., Vergara F.M., Vivas-Reyes R., Yovani Marrero-PonceFuentes:googlescopusNucleotide's bilinear indices: Novel bio-macromolecular descriptors for bioinformatics studies of nucleic acids. I. Pbkp_rediction of paromomycin's affinity constant with HIV-1 Ψ-RNA packaging region
ArticleAbstract: A new set of nucleotide-based bio-macromolecular descriptors are presented. This novel approach to bPalabras claves:Footprinting, HIV-1 Ψ-RNA packaging region, multiple linear regression, Nucleic acid and nucleotide bilinear indices, paromomycin, QSPR, TOMOCOMD-CANAR softwareAutores:Alvarado Y.J., Cardoso G.C., Cubillan N., Díaz Y.E., Ortega-Broche S.E., Pérez-Giménez F., Torrens F., Yovani Marrero-PonceFuentes:googlescopusLigand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support
ArticleAbstract: Two-dimensional bond-based linear indices and linear discriminant analysis are used in this report tPalabras claves:Amastigote susceptibility assay, Anti-epimastigote elimination, Bond-based linear indices, TRYPANOSOMA CRUZI, TrypanosomicidalAutores:Abad C., Arán V.J., Bello A., García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Montero A., Pérez-Giménez F., Rolón M.S., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:googlescopus