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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, 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:googlescopusTOMOCOMD-CARDD, a novel approach for computer-aided 'rational' drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds
ArticleAbstract: In this work, the TOMOCOMD-CARDD approach has been applied to estimate the anthelmintic activity. ToPalabras claves:Anthelmintic activity, QSAR, ToMoCoMD-CARDD software, Total and local quadratic indices, Virtual ScreeningAutores:Castañedo N., Castro E.A., Garit J., Huesca-Guillén A., Ibarra-Velarde F., Jorge E., Morales A., Olazabal E., Serrano H.S., Torrens F., Valle A., Yovani Marrero-PonceFuentes:googlescopus