Predicting drugs and proteins in parasite infections with topological indices of complex networks: theoretical backgrounds, applications, and legal issues

Current Pharmaceutical Design
Humberto González-DíazFlorencio M Ubeira

Abstract

Quantitative Structure-Activity Relationship (QSAR) models have been used in Pharmaceutical design and Medicinal Chemistry for the discovery of anti-parasite drugs. QSAR models predict biological activity using as input different types of structural parameters of molecules. Topological Indices (TIs) are a very interesting class of these parameters. We can derive TIs from graph representations based on only nodes (atoms) and edges (chemical bonds). TIs are not time-consuming in terms of computational resources because they depend only on atom-atom connectivity information. This information expressed in the molecular graphs can be tabulated in the form of adjacency matrices easy to manipulate with computers. Consequently, TIs allow the rapid collection, annotation, retrieval, comparison and mining of molecular structures within large databases. The interest in TIs has exploded because we can use them to describe also macromolecular and macroscopic systems represented by complex networks of interactions (links) between the different parts of a system (nodes) such as: drug-target, protein-protein, metabolic, host-parasite, brain cortex, parasite disease spreading, Internet, or social networks. In this work, we review and comment on...Continue Reading

Citations

Mar 5, 2013·Bio Systems·Humberto González-DíazCristian R Munteanu
Nov 26, 2013·Journal of Theoretical Biology·Severo Vázquez-PrietoFlorencio M Ubeira
Feb 5, 2014·Journal of Theoretical Biology·Carlos Fernandez-LozanoCristian R Munteanu
May 21, 2016·Parasite Immunology·J de la FuenteC Maritz-Olivier
May 19, 2012·International Journal of Molecular Sciences·Radu E SestraşSorana D Bolboacă
Aug 5, 2016·Chemical Biology & Drug Design·Abid QureshiManoj Kumar
Mar 11, 2018·Journal of Cheminformatics·Abid QureshiManoj Kumar
Feb 22, 2014·Molecular BioSystems·Carlos Fernandez-LozanoCristian R Munteanu
Jun 2, 2017·Molecular Diversity·Severo Vázquez-PrietoHumberto González-Díaz
Dec 11, 2013·Journal of Chemical Information and Modeling·Aliuska Duardo-SánchezHumberto González-Díaz

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