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- Ricardo W. Pino Urias, Stephen J. Barigye, Yovani Marrero-Ponce, César R. García-Jacas, José R. Valdés-Martiní, Facundo Pérez-Giménez
- Molecular Diversity
- 2014

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-platform software developed in the Java programming language, designed with a remarkably user-friendly graphical interface for the computation of… (More)

- César R. García-Jacas, Yovani Marrero-Ponce, Liesner Acevedo-Martínez, Stephen J. Barigye, José R. Valdés-Martiní, Ernesto Contreras-Torres
- Journal of Computational Chemistry
- 2014

The present report introduces the QuBiLS-MIDAS software belonging to the ToMoCoMD-CARDD suite for the calculation of three-dimensional molecular descriptors (MDs) based on the two-linear (bilinear), three-linear, and four-linear (multilinear or N-linear) algebraic forms. Thus, it is unique software that computes these tensor-based indices. These… (More)

- César R. García-Jacas, Yovani Marrero-Ponce, Stephen J. Barigye, José R. Valdés-Martiní, Oscar Miguel Rivera-Borroto, Jesús Olivero-Verbel
- Current drug metabolism
- 2014

The present manuscript introduces, for the first time, a novel 3D-QSAR alignment free method (QuBiLS-MIDAS) based on tensor concepts through the use of the three-linear and four-linear algebraic forms as specific cases of n-linear maps. To this end, the k(th) three-tuple and four-tuple spatial-(dis)similarity matrices are defined, as tensors of order 3 and… (More)

- José R. Valdés-Martiní, Yovani Marrero-Ponce, +6 authors Carlos A. Morell
- J. Cheminformatics
- 2017

BACKGROUND
In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- and bond-based ToMoCoMD-CARDD (acronym for Topological Molecular Computational Design-Computer Aided Rational Drug Design) molecular descriptors. These MDs codify molecular information… (More)

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