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- Stephen J. Barigye, Yovani Marrero-Ponce, +4 authors Oscar Martínez Santiago
- Journal of Computational Chemistry
- 2013

Graph-theoretic matrix representations constitute the most popular and significant source of topological molecular descriptors (MDs). Recently, we have introduced a novel matrix representation, named the duplex relations frequency matrix, F, derived from the generalization of an incidence matrix whose row entries are connected subgraphs of a given molecular… (More)

- Stephen J Barigye, Yovani Marrero-Ponce, Oscar Martinez Santiago, Yoan Martinez López, Facundo Pérez-Giménez, Francisco Torrens
- Current computer-aided drug design
- 2013

A new mathematical approach is proposed in the definition of molecular descriptors (MDs) based on the application of information theory concepts. This approach stems from a new matrix representation of a molecular graph (G) which is derived from the generalization of an incidence matrix whose row entries correspond to connected subgraphs of a given G, and… (More)

- Yovani Marrero-Ponce, Oscar Martínez Santiago, Yoan Martínez López, Stephen J. Barigye, Francisco Torrens
- Journal of Computer-Aided Molecular Design
- 2012

In this report, we present a new mathematical approach for describing chemical structures of organic molecules at atomic-molecular level, proposing for the first time the use of the concept of the derivative ([Formula: see text]) of a molecular graph (MG) with respect to a given event (E), to obtain a new family of molecular descriptors (MDs). With this… (More)

- Oscar Martínez-Santiago, Reisel Millán Cabrera, +9 authors Francisco Torrens
- Current pharmaceutical design
- 2016

In the present study, a generalized approach for molecular structure characterization is introduced, based on the relation frequency matrix (F) representation of the molecular graph and the subsequent calculation of the corresponding discrete derivative (finite difference) over a pair of elements (atoms). In earlier publications (22- 24), an unique event,… (More)

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