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scopus(5)
Choquet integral-based fuzzy molecular characterizations: When global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)
ArticleAbstract: Background: Several topological (2D) and geometric (3D) molecular descriptors (MDs) are calculated fPalabras claves:Aggregation operators, Choquet Integral, Fuzzy measures, LOEIs, LOVIs, Molecular descriptors, QSAR, QuBiLS-MIDAS molecular descriptors, ToMoCoMD-CARDD softwareAutores:César R. García-Jacas, Cortés-Guzmán F., José Suárez-Lezcano, Lisset Cabrera-Leyva, Pupo-Meriño M., Vivas-Reyes R., Yovani Marrero-PonceFuentes:scopusGOWAWA Aggregation Operator-based Global Molecular Characterizations: Weighting Atom/bond Contributions (LOVIs/LOEIs) According to their Influence in the Molecular Encoding
ArticleAbstract: A different perspective to compute global weighted definitions of molecular descriptors from the conPalabras claves:3D molecular descriptors, Aggregation operators, data fusion, LOEIs, LOVIs, OWA aggregation operator, OWAWA aggregation operator, QuBiLS-MIDAS, WA aggregation operatorAutores:César R. García-Jacas, Cortés-Guzmán F., García-González L.A., José Suárez-Lezcano, Lisset Cabrera-Leyva, Yovani Marrero-PonceFuentes:scopusExamining the pbkp_redictive 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: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:scopusTensor algebra-based geometric methodology to codify central chirality on organic molecules
ArticleAbstract: A novel mathematical procedure to codify chiral features of organic molecules in the QuBiLS-MIDAS frPalabras claves:chirality, fenoterol stereoisomer derivatives, N-alkylated 3-(3-hydroxyphenyl)-piperidines, perindoprilat stereoisomers, QSAR, QuBiLS-MIDAS, stereochemistry, ToMoCoMD-CARDDAutores:Aguilera-Fernández I., César R. García-Jacas, Hernández-Ortega T., Ledesma-Romero J.C., Lisset Cabrera-Leyva, Martinez-Mayorga K., Rodríguez-León A.R., Yovani Marrero-PonceFuentes:scopus