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- César R. García-Jacas, Ernesto Contreras-Torres, Yovani Marrero-Ponce, Mario Pupo-Meriño, Stephen J. Barigye, Lisset Cabrera-Leyva
- J. Cheminformatics
- 2016

BACKGROUND
Recently, novel 3D alignment-free molecular descriptors (also known as QuBiLS-MIDAS) based on two-linear, three-linear and four-linear algebraic forms have been introduced. These descriptors codify chemical information for relations between two, three and four atoms by using several (dis-)similarity metrics and multi-metrics. Several studies… (More)

- C R García-Jacas, Y Marrero-Ponce, S J Barigye, T Hernández-Ortega, L Cabrera-Leyva, A Fernández-Castillo
- SAR and QSAR in environmental research
- 2016

Novel N-tuple topological/geometric cutoffs to consider specific inter-atomic relations in the QuBiLS-MIDAS framework are introduced in this manuscript. These molecular cutoffs permit the taking into account of relations between more than two atoms by using (dis-)similarity multi-metrics and the concepts related with topological and Euclidean-geometric… (More)

- C R García-Jacas, Y Marrero-Ponce, +5 authors A R Rodríguez-León
- SAR and QSAR in environmental research
- 2017

A novel mathematical procedure to codify chiral features of organic molecules in the QuBiLS-MIDAS framework is introduced. This procedure constitutes a generalization to that commonly used to date, where the values 1 and -1 (correction factor) are employed to weight the molecular vectors when each atom is labelled as R (rectus) or S (sinister) according to… (More)

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