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scopus(11)
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: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:scopusEvent-based criteria in GT-STAF information indices: Theory, exploratory diversity analysis and QSPR applications
ArticleAbstract: Versatile event-based approaches for the definition of novel information theory-based indices (IFIs)Palabras claves:CLÚSTER ANALYSIS, conditional and joint entropy, Event, GT-STAF, magnitude criterion, QSPR, Shannon's, mutual, ToMoCoMD-CARDDAutores:Domenech R.G., Gálvez J., Santiago O.M., Stephen Jones Barigye, Torrens F., Yoan Martínez López, 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:scopusMulti-objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors
ArticleAbstract: Despite recent advances in Computer Aided Drug Discovery and High Throughput Screening, the attritioPalabras claves:4D-QSAR, Benzamide, Boosting Trees, Protein-ligand Docking, ROCK2, Virtual ScreeningAutores:Cardoso Gajo G., da Cunha E., Silva D.R., Stephen Jones BarigyeFuentes:scopusN-tuple topological/geometric cutoffs for 3D N-linear algebraic molecular codifications: variability, linear independence and QSAR analysis
ArticleAbstract: Novel N-tuple topological/geometric cutoffs to consider specific inter-atomic relations in the QuBiLPalabras claves:3D molecular descriptors, N-tuple molecular cutoffs, QSAR, QuBiLS-MIDAS, ToMoCoMD-CARDDAutores:César R. García-Jacas, Fernández-Castillo A., Hernández-Ortega T., Lisset Cabrera-Leyva, Stephen Jones Barigye, Yovani Marrero-PonceFuentes:scopusNovel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications
ArticleAbstract: A new family of alignment-free 3D descriptors based on TOMOCOMD-CARDD framework has been designed, nPalabras claves:3D-linear index, QSPR study, ToMoCoMD-CARDD, Variability analysisAutores:Alvarado Y.J., Ariza-Rico H., César R. García-Jacas, Cubillan N., Stephen Jones Barigye, Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusMIA-plot: A graphical tool for viewing descriptor contributions in MIA-QSAR
ArticleAbstract: A major challenge faced with the MIA-QSAR (Multivariate Image Analysis applied to Quantitative StrucPalabras claves:Autores:Duarte M.H., Freitas M.P., Nunes C., Stephen Jones BarigyeFuentes:scopusTowards molecular design using 2D-molecular contour maps obtained from PLS regression coefficients
ArticleAbstract: The multivariate image analysis descriptors used in quantitative structure-activity relationships arPalabras claves:drug design, Multivariate image analysis, partial least squares, QSARAutores:Borges C.N., Freitas M.P., Stephen Jones BarigyeFuentes: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