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Computational 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:scopusAtom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: Theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic
ArticleAbstract: Helminth infections are a medical problem in the world nowadays. In this paper a novel atom-level chPalabras claves:Anthelmintic activity, QSAR, ToMoCoMD-CARDD software, Total and local linear indices, Virtual ScreeningAutores:Castañedo N., Castro E.A., Garit J., Huesca-Guillén A., Ibarra-Velarde F., Morales A., Olazabal E., Sánchez A.M., Serrano H.S., Torrens F., Yovani Marrero-PonceFuentes:googlescopusBond-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:scopusAnalysis of proteasome inhibition prediction using atom-based quadratic indices enhanced by machine learning classification techniques
ArticleAbstract: In this work the use of 2D atom-based quadratic indices is shown in the prediction of proteasome inhPalabras claves:Atom-based quadratic index, Classification and regression model, Machine learning, Proteasome inhibition, QSAR, ToMoCoMD-CARDD softwareAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Pérez-Giménez F., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusDry 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:googlescopusEstimation of ADME properties in drug discovery: Predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices
ArticleAbstract: The in vitro determination of the permeability through cultured Caco-2 cells is the most often-usedPalabras claves:'in silico' modeling, Atom-based linear indices, Caco-2 cells, Computational ADME, Dragon software, Human intestinal absorption, QSAR, Virtual ScreeningAutores:García-Domenech R., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusIdentification 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:googlescopusMachine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases
ArticleAbstract: Abstract: With the advancement of combinatorial chemistry and big data, drug repositioning has boomePalabras claves:Angiotensin-converting enzyme, Artificial Intelligence, docking, Machine learning, Neutral endopeptidase, Thermolysin, Virtual ScreeningAutores:Cañizares-Carmenate Y., Garit J., Hernández-Rodríguez E.W., MacLeod Carey D., Mena-Ulecia K., Perera-Sardiña Y., 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