Listar Productos de investigación por autor "Barigye S.J."

Mostrando ítems 1-8 de 8

    • Generalized molecular descriptors derived from event-based discrete derivative 

      Martínez-Santiago O.; Cabrera R.M.; Marrero-Ponce Y.; Barigye S.J.; Le-Thi-Thu H.; Torres, Javier; Zambrano C.H.; Yaber Goenaga, Iván; Cruz-Monteagudo, M.; López Y.M.; Giménez F.P.; Torrens, F. (Bentham Science Publishers B.V., 2016)
      In the present study, a generalized approach for molecular structure characterization is introduced, based on the relation frequency matrix (F) representation of the molecular graph and the subsequent calculation of the ...

    • IMMAN: free software for information theory-based chemometric analysis 

      Urias R.W.P.; Barigye S.J.; Marrero-Ponce Y.; García-Jacas C.R.; Valdes-Martiní J.R.; Perez-Gimenez F. (Kluwer Academic Publishers, 2015)
      Abstract: The features and theoretical background of a new and free computational program for chemometric analysis denominated IMMAN (acronym for Information theory-based CheMoMetrics ANalysis) are presented. This is ...

    • Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps 

      García-Jacas C.R.; Aguilera-Mendoza, L.; González-Pérez R.; Marrero-Ponce Y.; Acevedo-Martínez L.; Barigye S.J.; Avdeenko T. (Wiley-VCH Verlag, 2015)
      The present report introduces a novel module of the QuBiLS-MIDAS software for the distributed computation of the 3D Multi-Linear algebraic molecular indices. The main motivation for developing this module is to deal with ...

    • Novel 3D bio-macromolecular bilinear descriptors for protein science: Predicting protein structural classes 

      Marrero-Ponce Y.; Contreras-Torres E.; García-Jacas C.R.; Barigye S.J.; Cubillán, Néstor; Alvarado Y.J. (Academic Press, 2015)
      In the present study, we introduce novel 3D protein descriptors based on the bilinear algebraic form in the ℝn space on the coulombic matrix. For the calculation of these descriptors, macromolecular vectors belonging to ...

    • Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications 

      Cubillán, Néstor; Marrero-Ponce Y.; Ariza-Rico H.; Barigye S.J.; García-Jacas C.R.; Valdes-Martini J.R.; Alvarado Y.J. (Kluwer Academic Publishers, 2015)
      A new family of alignment-free 3D descriptors based on TOMOCOMD-CARDD framework has been designed, namely 3D-linear indices. In this report, we have proposed the use of a generalized form of the geometric pairwise atom-atom ...

    • Optimum search strategies or novel 3D molecular descriptors: Is there a stalemate? 

      Marrero-Ponce Y.; García-Jacas C.R.; Barigye S.J.; Valdés-Martiní J.R.; Rivera-Borroto O.M.; Pino-Urias R.W.; Cubillán, Néstor; Alvarado Y.J.; Le-Thi-Thu H. (Bentham Science Publishers B.V., 2015)
      The present manuscript describes a novel 3D-QSAR alignment free method (QuBiLS-MIDAS Duplex) based on algebraic bilinear, quadratic and linear forms on the kth two-tuple spatial-(dis)similarity matrix. Generalization schemes ...

    • QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents 

      Medina Marrero R.; Marrero-Ponce Y.; Barigye S.J.; Echeverría Díaz Y.; Acevedo Barrios, Rosa; Casañola-Martín G.M.; García Bernal M.; Torrens, F.; Pérez-Giménez F. (Taylor and Francis Ltd., 2015)
      The QuBiLs-MAS approach is used for the in silico modelling of the antifungal activity of organic molecules. To this effect, non-stochastic (NS) and simple-stochastic (SS) atom-based quadratic indices are used to codify ...

    • Towards better BBB passage prediction using an extensive and curated data set 

      Brito-Sánchez Y.; Marrero-Ponce Y.; Barigye S.J.; Yaber Goenaga, Iván; Morell Pérez C.; Le-Thi-Thu H.; Cherkasov A. (Wiley-VCH Verlag, 2015)
      In the present report, the challenging task of drug delivery across the blood-brain barrier (BBB) is addressed via a computational approach. The BBB passage was modeled using classification and regression schemes on a novel ...

      Universidad Tecnológica de Bolívar - 2017 Institución de Educación Superior sujeta a inspección y vigilancia por el Ministerio de Educación Nacional. Resolución No 961 del 26 de octubre de 1970 a través de la cual la Gobernación de Bolívar otorga la Personería Jurídica a la Universidad Tecnológica de Bolívar.