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Non-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix: A novel approach for computational in silico screening and "rational" selection of new lead antibacterial agents
ArticleAbstract: A novel approach (TOMOCOMD-CARDD) to computer-aided "rational" drug design is illustrated. This apprPalabras claves:Antibacterial activity, classification model, LDA-based QSAR, Non-stochastic and stochastic linear index, ToMoCoMD-CARDD softwareAutores:Abalo R.G., Castro E.A., García-Bernal M., Marrero R.M., Martinez Y., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopusQuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents
ArticleAbstract: The QuBiLs-MAS approach is used for the in silico modelling of the antifungal activity of organic moPalabras claves:Atom-based quadratic indices, linear discriminant analysis, QSAR model, QuBiLs-MAS software, virtual screening, antifungal agentAutores:Acevedo-Barrios R., Echeverría-Díaz Y., García-Bernal M., Gerardo M. Casañola-Martin, Medina-Marrero R., Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yovani Marrero-PonceFuentes:scopus