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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:scopusState of the art review and report of new tool for drug discovery
ReviewAbstract: Background: There are a great number of tools that can be used in QSAR/QSPR studies; they are implemPalabras claves:aggregation, Atomic weighted vector, multiple linear regression, Operator, principal components analysis, QSAR, variabilityAutores:Caballero Y., Garit J., Millán-Cabrera R., Quintana J.M., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopus