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Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' and their stochastic forms: A novel approach for virtual screening and in silico discovery of new lead paramphistomicide drugs-like compounds
ArticleAbstract: Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to coPalabras claves:Paramphistomicide compound, QSAR, Quadratic Indices, Stochastic quadratic indices, ToMoCoMD-CARDD softwareAutores:Huesca-Guillén A., Ibarra-Velarde 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