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Discrete derivatives for atom-pairs as a novel graph-theoretical invariant for generating new molecular descriptors: Orthogonality, interpretation and QSARs/QSPRs on benchmark databases
ArticleAbstract: This report presents a new mathematical method based on the concept of the derivative of a molecularPalabras claves:DIVATI, Event, Frequency matrix, Generalized incidence matrix, Genetic Algorithm, invariant, Molecular descriptors, QSPR, Sub-graph, ToMoCoMD-CARDDAutores:Millán-Cabrera R., Oscar Martínez Santiago, Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusNucleotide's bilinear indices: Novel bio-macromolecular descriptors for bioinformatics studies of nucleic acids. I. Pbkp_rediction of paromomycin's affinity constant with HIV-1 Ψ-RNA packaging region
ArticleAbstract: A new set of nucleotide-based bio-macromolecular descriptors are presented. This novel approach to bPalabras claves:Footprinting, HIV-1 Ψ-RNA packaging region, multiple linear regression, Nucleic acid and nucleotide bilinear indices, paromomycin, QSPR, TOMOCOMD-CANAR softwareAutores:Alvarado Y.J., Cardoso G.C., Cubillan N., Díaz Y.E., Ortega-Broche S.E., Pérez-Giménez F., Torrens F., Yovani Marrero-PonceFuentes:googlescopusShannon's, mutual, conditional and joint entropy information indices: Generalization of global indices defined from local vertex invariants
ArticleAbstract: A new mathematical approach is proposed in the definition of molecular descriptors (MDs) based on thPalabras claves:Conditional entropy, Frequency matrix, Joint entropy, Mutual entropy, Principal Component Analysis, QSPR, Shannon's entropy, Structural descriptor, SubgraphAutores:Oscar Martínez Santiago, Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopus