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Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets.

Journal of cheminformatics

García-Jacas CR, Contreras-Torres E, Marrero-Ponce Y, Pupo-Meriño M, Barigye SJ, Cabrera-Leyva L.
PMID: 26925168
J Cheminform. 2016 Feb 25;8:10. doi: 10.1186/s13321-016-0122-x. eCollection 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...

Molecular Characterization of Coxsackievirus A24v from Feces and Conjunctiva Reveals Epidemiological Links.

Microorganisms

Fonseca MC, Pupo-Meriño M, García-González LA, Muné M, Resik S, Norder H, Sarmiento L.
PMID: 33807540
Microorganisms. 2021 Mar 05;9(3). doi: 10.3390/microorganisms9030531.

Coxsackievirus A24 variant (CVA24v), the main causative agent of acute hemorrhagic conjunctivitis (AHC), can be isolated from both the eyes and lower alimentary tract. However, the molecular features of CVA24v in feces is not well-documented. In this study, we...

Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs).

Journal of cheminformatics

García-Jacas CR, Cabrera-Leyva L, Marrero-Ponce Y, Suárez-Lezcano J, Cortés-Guzmán F, Pupo-Meriño M, Vivas-Reyes R.
PMID: 30362050
J Cheminform. 2018 Oct 25;10(1):51. doi: 10.1186/s13321-018-0306-7.

BACKGROUND: Several topological (2D) and geometric (3D) molecular descriptors (MDs) are calculated from local vertex/edge invariants (LOVIs/LOEIs) by performing an aggregation process. To this end, norm-, mean- and statistic-based (non-fuzzy) operators are used, under the assumption that LOVIs/LOEIs are...

Showing 1 to 3 of 3 entries