Relation ``structure-anticoagulant activity´´ using topologic indices

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dc.contributor.authorTorres Gómez, Luis Alberto
dc.contributor.authorHernández Barreto, Enoel
dc.contributor.authorMachin Galarza, Laura
dc.contributor.departmentUniversidad Central "Marta Abreu" de Las Villas. Facultad de Química y Farmacia. Departamento de Farmaciaen_US
dc.contributor.departmentUniversidad de la Habana. Instituto de Farmacia y Alimentosen_US
dc.coverage.spatialPais Vascoen_US
dc.date.accessioned2018-03-09T21:12:11Z
dc.date.available2018-03-09T21:12:11Z
dc.date.issued2016
dc.description.abstractThe calculation methodology MODESLAB was used to modelate the anticoagulant activity of different drugs. The spectral moments of the adjacent matrix were determinated using different parameters, between the edges of the molecular graph with suppressed hydrogens, leading to the classification in active or inactives a total of 985 compounds in the main diagonal. The calculated descriptors were employed in a serie of training, as well as in a prediction one, in order to obtain and evaluate the model, respectively. A discriminant function for the anticoagulant activity was defined by the use of the training serie, leading to a good total classification of 92.29%. The external prediction one, with a total of 146 compounds, was used to validate the model, leading to a good total classification of 95.89%. The links´s contribution to the activity (understructural analysis) allowed the identification of the positive isocontribution´s zones or pharmacophere, as well as the negative isocontribution´s ones, that can functionate as groups of transport for the involved molecules; which gives us an idea of the sites that can interact with a determinated receptor, as well as those that facilitate the drug´s arriving to its site of actionen_US
dc.identifier.citationTorres Gómez, L.; Torres, L.; Machin, L.; Hernández Barreto, E. Relation ``structure-anticoagulant activity´´ using topologic indices . In Proceedings of the MOL2NET, International Conference on Multidisciplinary Sciences, 15 January–15 December 2016; Sciforum Electronic Conference Series, Vol. 2, 2016 , 01003; doi:10.3390/mol2net-02-01003en_US
dc.identifier.doi10.3390/mol2net-02-01003en_US
dc.identifier.urihttps://dspace.uclv.edu.cu/handle/123456789/8878
dc.language.isoen_USen_US
dc.relation.conferenceMOL2NET, International Conference Series on Multidisciplinary Sciencesen_US
dc.rightsEste documento es Propiedad Patrimonial de la Universidad del Pais Vasco, se difunde de manera abierta en este repositorio arendiendo a que los propietarios socializan este material de forma abierta a través de la URL: http://sciforum.net/conference/mol2net-02/paper/3430en_US
dc.rights.holderUniversidad del Pais Vascoen_US
dc.subjectDiseño de fármacosen_US
dc.subjectAnticoagulantesen_US
dc.subjectAnticoagulantsen_US
dc.titleRelation ``structure-anticoagulant activity´´ using topologic indicesen_US
dc.typeProceedingsen_US

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