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2D-Discrete Fourier Transform: Generalization of the MIA-QSAR strategy in molecular modeling
ArticleAbstract: Adequate alignment of chemical structure images with respect to the basic scaffold in a series of chPalabras claves:2D-Discrete Fourier Transform, Magnitude spectrum, MIA-QSAR, multivariate imageAutores:Freitas M.P., Stephen Jones BarigyeFuentes:scopusComputational modelling of the antischistosomal activity for neolignan derivatives based on the MIA-SAR approach
ArticleAbstract: Theoretical models for exploring the antischistosomal activity of a dataset of 18 synthetic neolignaPalabras claves:HCA, MIA-SAR, PCa, PLS-DA, Schistosoma mansoniAutores:da Mota E.G., Duarte M.H., Freitas M.P., Stephen Jones BarigyeFuentes:scopusCellular estimation Gaussian algorithm for continuous domain
ArticleAbstract: Optimization algorithms are important in problems of pattern recognition and artificial intelligencePalabras claves:Cellular EDA, GAUSSIAN networks, Learning, Probabilistic graph modelAutores:Quintana J.M., Rodríguez-González A.Y., Stephen Jones Barigye, Yoan Martínez LópezFuentes:scopusDerivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application.
ArticleAbstract: In this report, we present a new mathematical approach for describing chemical structures of organicPalabras claves:Autores:López Y.M., Santiago O.M., Stephen Jones Barigye, Torrens F., Yovani Marrero-PonceFuentes:scopusDiscrete 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:googlescopusExtended GT-STAF information indices based on Markov approximation models
ArticleAbstract: A series of novel information theory-based molecular parameters derived from the insight of a molecuPalabras claves:Autores:Alfonso-Reguera V., Pérez-Giménez F., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusExtending graph (discrete) derivative descriptors to N-tuple atom-relations
ArticleAbstract: In the present manuscript, an extension of the previously defined Graph Derivative Indices (GDIs) isPalabras claves:Autores:Cabrera R.M., De León J.O.G., Martínez L.M.A., Pérez-Giménez F., Santiago O.M., Stephen Jones Barigye, Torrens F., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopusExamining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets
ArticleAbstract: Background: Recently, novel 3D alignment-free molecular descriptors (also known as QuBiLS-MIDAS) basPalabras claves:3D-QSAR, multiple linear regression, QuBiLS-MIDAS, ToMoCoMD-CARDDAutores:César R. García-Jacas, Ernesto Contreras-Torres, Lisset Cabrera-Leyva, Pupo-Meriño M., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusQSPR/QSAR studies of 2-furylethylenes using bond-level quadratic indices and comparison with other computational approaches
ArticleAbstract: The recently introduced, non-stochastic and stochastic quadratic indices (Marrero-Ponce et al. J. CoPalabras claves:2-furylethylene, edge-adjacency matrix, Non-Stochastic and Stochastic Bond-Based Quadratic Indices, QSPR/QSAR model, Stochastic matrix, ToMoCoMD-CARDD softwareAutores:Echeverría-Díaz Y., Martínez-Albelo E.R., Pérez-Giménez F., Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopus