Extending Graph (Discrete) Derivative Descriptors to N-Tuple Atom-Relations
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Date
2015
Journal Title
Journal ISSN
Volume Title
Publisher
Match-Communications in Mathematical and in Computer Chemistry
Abstract
In 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.
Description
Keywords
Discrete, N-Tuple Atom-Relations, Graph Derivative Indices
Citation
Martinez 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.