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N-linear algebraic maps for chemical structure codification: A suitable generalization for atom-pair approaches?
ArticleAbstract: The present manuscript introduces, for the first time, a novel 3D-QSAR alignment free method (QuBiLSPalabras claves:3D Three-linear and four-linear indices, aggregation operator, Cramer's steroid, N-tuple simple stochastic and mutual probability matrices, N-tuple spatial-(Dis)similarity matrix, Principal Component Analysis, QSAR, QuBiLS-MIDAS N-tuples, Shannon entropy, ToMoCoMD-CARDD, Variability analysisAutores:César R. García-Jacas, Olivero-Verbel J., Rivera-Borroto O.M., Stephen Jones Barigye, Valdés-Martiní J.R., 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:scopusOptimum search strategies or novel 3D molecular descriptors: Is there a stalemate?
ArticleAbstract: The present manuscript describes a novel 3D-QSAR alignment free method (QuBiLS-MIDAS Duplex) based oPalabras claves:3D-QSAR, aggregation operator, Alignment free method, Minkowski distance matrix, Principal Component Analysis, QuBiLS-MIDAS, ToMoCoMD-CARDD, Two-tuple spatial-(dis)similarity matrix, Variability analysisAutores:Alvarado Y.J., César R. García-Jacas, Cubillan N., Pino-Urias R.W., Rivera-Borroto O.M., Stephen Jones Barigye, Thu H.L.T., Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusSmoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding
ArticleAbstract: A novel spherical truncation method, based on fuzzy membership functions, is introduced to truncatePalabras claves:3D molecular descriptors, fuzzy membership degree, fuzzy membership functions, geometry matrix, neighborhood matrix, Principal Component Analysis, quantitative structure–activity relationships (QSAR), QuBiLS-MIDAS, spherical truncation, Variability analysisAutores:Brizuela C.A., César R. García-Jacas, José Suárez-Lezcano, Martinez-Rios F.O., Yovani Marrero-PonceFuentes:scopus