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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:googlescopusAtom- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors
ArticleAbstract: Two-dimensional atom- and bond-based TOMOCOMD-CARDD descriptors and linear discriminant analysis (LDPalabras claves:Dicoumarin, LDA-Based QSAR Model, Ligand-based virtual screening, TOMOCOMD-CARDD descriptor, Tyrosinase-inhibitor compoundAutores:Gerardo M. Casañola-Martin, Pérez-Giménez F., Rescigno A., Tareq Hassan Khan M., 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:googlescopus