Extending Graph (Discrete) Derivative Descriptors to N-Tuple Atom-Relations

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dc.contributor.authorSantiago, Oscar Martínez
dc.contributor.authorMarrero-Ponce, Yovani
dc.contributor.authorCabrera, Reisel Millán
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorMartínez, Luis M. Artiles
dc.date.accessioned2023-02-09T13:52:35Z
dc.date.available2023-02-09T13:52:35Z
dc.date.issued2015
dc.description.abstractIn the present manuscript, an extension of the previously defined Graph Derivative Indices (GDIs) is discussed. To achieve this objective, the concept of a hypermatrix, conceived from the calculation of the frequencies of triple and quadruple atom relations in a set of connected sub-graphs, is introduced. This set of subgraphs is generated following a predefined criterion, known as the event (S), being in this particular case the connectivity among atoms. The triple and quadruple relations frequency matrices serve as a basis for the computation of triple and quadruple discrete derivative indices, respectively. The GDIs are implemented in a computational program denominated DIVATI (acronym for DIscrete DeriVAtive Type Indices), a module of TOMOCOMD-CARDD program. Shannon‟s entropy-based variability analysis demonstrates that the GDIs show major variability than others indices used in QSAR/QSPR researches. In addition, it can be appreciated when the indices are extended over n-elements from the graph, its quality increases, principally when they are used in a combined way.en_US
dc.identifier.citationMartinez Santiago, O., Marrero-Ponce, Y., Millán Cabrera, R., Barigye, S. J., Martinez-Lopez, Y., Artiles Martínez, L. M., ... & Torrens, F. (2015). Extending graph (discrete) derivative descriptors to n-tuple atom-relations. Match-Communications in Mathematical and in Computer Chemistry, 2015, vol. 73, num. 2, p. 397-420.en_US
dc.identifier.issn0340 - 6253
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7676
dc.language.isoenen_US
dc.publisherMatch-Communications in Mathematical and in Computer Chemistryen_US
dc.subjectDiscreteen_US
dc.subjectN-Tuple Atom-Relationsen_US
dc.subjectGraph Derivative Indicesen_US
dc.titleExtending Graph (Discrete) Derivative Descriptors to N-Tuple Atom-Relationsen_US
dc.typeArticleen_US
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