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A review of QSAR studies to discover new drug-like compounds actives against Leishmaniasis and Trypanosomiasis
ReviewAbstract: The neglected tropical diseases (NTDs) affect more than one billion people (one-sixth of the world'sPalabras claves:LEISHMANIA, neglected tropical diseases, QSAR, Trypanosoma brucei, TRYPANOSOMA CRUZI, TrypanosomatidAutores:Abad C., Garit J., Rodríguez-Borges J.E., Torrens F., 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:googlescopusComputational 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:scopusBond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening
ArticleAbstract: Two-dimensional bond-based bilinear indices and linear discriminant analysis are used in this reportPalabras claves:Bond-based bilinear indices, In vitro cytotoxicity, LDA-assisted QSAR model, Trypanosomicidal, Virtual ScreeningAutores:Abad C., Del Toro-Cortés O., García-Trevijano J.A.E., Garit J., Gerardo M. Casañola-Martin, Gómez-Barrio A., Rojas-De-Arias A., Rolón M.S., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:scopusIdentification In Silico and In Vitro of Novel Trypanosomicidal Drug-Like Compounds
ArticleAbstract: Atom-based bilinear indices and linear discriminant analysis are used to discover novel trypanosomicPalabras claves:Anti-epimastigote elimination, Atom-based bilinear indices, Cytotoxicity, TRYPANOSOMA CRUZI, Trypanosomicidal, Virtual ScreeningAutores:Abad C., Del Toro-Cortés O., García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Kouznetsov V.V., Puentes C.O., Rolón M.S., Romero Bohórquez A.R., Torrens F., Vega M.C., 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:googlescopusLinear indices of the 'macromolecular graph's nucleotides adjacency matrix' as a promising approach for bioinformatics studies. Part 1: Prediction of paromomycin's affinity constant with HIV-1 Ψ-RNA packaging region
ArticleAbstract: The design of novel anti-HIV compounds has now become a crucial area for scientists around the worldPalabras claves:Footprinting, HIV-1 Ψ-RNA packaging region, Nucleic acid linear indices, paromomycin, TOMOCOMD-CANAR approachAutores:Garit J., Nodarse D., Yovani Marrero-PonceFuentes:scopusPredicting antitrichomonal activity: A computational screening using atom-based bilinear indices and experimental proofs
ArticleAbstract: Existing Trichomonas vaginalis therapies are out of reach for most trichomoniasis people in developiPalabras claves:Atom-based bilinear index, Computational Screening, Cytostatic and cytocidal activity, LDA-Based QSAR Model, lead generation, ToMoCoMD-CARDD software, TrichomonacidalAutores:Alvarado Y.J., Arán V.J., García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Ibarra-Velarde F., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Nogal-Ruiz J.J., Pereira D.M., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusTyrosinase enzyme: 1. An overview on a pharmacological target
ArticleAbstract: The tyrosinase enzyme (EC 1.14.18.1) is an oxidoreductase inside the general enzyme classification aPalabras claves:Hyperpigmentation, melanin, Molecular mechanism, Structure, TyrosinaseAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusUndersampling: case studies of flaviviral inhibitory activities
ArticleAbstract: Abstract: Imbalanced datasets, comprising of more inactive compounds relative to the active ones, arPalabras claves:Dengue Virus, Information index, Support Vector Machine, Undersampling, West nile virus, Zika VirusAutores:García-De La Vega J.M., Garit J., Stephen Jones BarigyeFuentes:scopus