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Non-stochastic and stochastic linear indices of the 'molecular pseudograph's atom adjacency matrix': Application to 'in silico' studies for the rational discovery of new antimalarial compounds
ArticleAbstract: Malaria is one of the most deadly diseases, affecting million of people especially in developing couPalabras claves:Antimalarial compounds, Lda, Non-stochastic and stochastic linear indices, QSAR, ToMoCoMD-CARDD softwareAutores:García-Sánchez R.N., Mayón Peréz M., Montero-Torres A., Romero-Zaldivar C., Veitía Iyarreta M., Yovani Marrero-PonceFuentes:googlescopusLigand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps
ArticleAbstract: A simple linear discriminant-based quantitative structure-activity relationship (QSAR) models were dPalabras claves:Autores:Ávila P.E., Brandt C.A., Kirchgatter K., Machado Y., Montero-Torres A., Romero-Zaldivar C., Veitía Iyarreta M., Yovani Marrero-PonceFuentes:googlescopusPbkp_redictive modeling of aryl hydrocarbon receptor (AhR) agonism
ArticleAbstract: The aryl hydrocarbon receptor (AhR) plays a key role in the regulation of gene expression in metabolPalabras claves:Agonistic activity, Aryl hydrocarbon receptor, Benzothiazoles, Computational modeling, Coumarins, flavonoids, Polyphenols, QSAR, TriterpenesAutores:Giner R.M., Gozalbes R., Jorge E.G., Stephen Jones Barigye, Veitía Iyarreta M.Fuentes:scopusTargeting the aryl hydrocarbon receptor with a novel set of triarylmethanes
ArticleAbstract: The aryl hydrocarbon receptor (AhR) is a chemical sensor upregulating the transcription of responsivPalabras claves:Agonistic activity, Ah receptor, CYP1A1, transcription factor, TriarylmethaneAutores:Carpio L.E., Ferroud C., Giner R.M., Gozalbes R., Jorge E.G., Loones N., Rampal C., Stephen Jones Barigye, Veitía Iyarreta M.Fuentes:scopus