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Atom, 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:googlescopus3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification
ArticleAbstract: Non-stochastic and stochastic 2D linear indices have been generalized to codify chemical structure iPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-stochastic and stochastic 3D-chiral linear indices, σ-Receptor antagonistsAutores:Garit J., Yovani Marrero-PonceFuentes:googlescopusLinear indices of the 'macromolecular graph's nucleotides adjacency matrix' as a promising approach for bioinformatics studies. Part 1: Pbkp_rediction of paromomycin's affinity constant with HIV-1 Ψ-RNA packaging region
ArticleAbstract: The design of novel anti-HIV compounds has now become a crucial area for scientists around the worldPalabras claves:Footprinting, HIV-1 Ψ-RNA packaging region, Nucleic acid linear indices, paromomycin, TOMOCOMD-CANAR approachAutores:Garit J., Nodarse D., Yovani Marrero-PonceFuentes:scopusProtein linear indices of the 'macromolecular pseudograph α-carbon atom adjacency matrix' in bioinformatics. Part 1: Pbkp_rediction of protein stability effects of a complete set of alanine substitutions in Arc repressor
ArticleAbstract: A novel approach to bio-macromolecular design from a linear algebra point of view is introduced. A pPalabras claves:Alanine-Substitution Mutant, arc repressor, Protein linear indices, Protein stability, QSAR, TOMOCOMD-CAMPS softwareAutores:Castro E.A., Garit J., Medina-Marrero R., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopus