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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:scopusGeneralized molecular descriptors derived from event-based discrete derivative
ReviewAbstract: In the present study, a generalized approach for molecular structure characterization is introduced,Palabras claves:Atom-based derivative index, Discrete derivative, DIVATI, Event criterion, Fingerprint, Frequency matrix, PCa, QSAR/QSPR, ToMoCoMD-CARDDAutores:Cabrera R.M., César H. Zambrano, Fernando Javier Torres, Giménez F.P., López Y.M., Maykel Cruz-Monteagudo, Oscar Martínez Santiago, Stephen Jones Barigye, Thu H.L.T., Torrens F., Yaber-Goenag I., 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