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

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dc.contributor.authorGarcía‑Jacas, César R.
dc.contributor.authorContreras‑Torres, Ernesto
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorCabrera‑Leyva, Lisset
dc.date.accessioned2023-02-09T12:48:15Z
dc.date.available2023-02-09T12:48:15Z
dc.date.issued2016
dc.description.abstractRecently, 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 aimed at assessing the quality of these novel descriptors have been performed. However, a deeper analysis of their performance is necessary. Therefore, in the present manuscript an assessment and statistical validation of the performance of these novel descriptors in QSAR studies is performed.en_US
dc.identifier.citationGarcía-Jacas, C. R., Contreras-Torres, E., Marrero-Ponce, Y., Pupo-Meriño, M., Barigye, S. J., & Cabrera-Leyva, L. (2016). Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets. Journal of Cheminformatics, 8, 1-16.https://doi.org/10.1186/s13321-016-0122-xen_US
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7672
dc.language.isoenen_US
dc.publisherJournal of Cheminformaticsen_US
dc.subjectMultiple Linear Regressionen_US
dc.subjectQuBiLS-MIDASen_US
dc.subject3D-QSARen_US
dc.subjectTOMOCOMD-CARDDen_US
dc.titleExamining the predictive accuracy of the novel 3D N‑linear algebraic molecular codifications on benchmark datasetsen_US
dc.typeArticleen_US
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