Relation ``structure-anticoagulant activity´´ using topologic indices
Fecha
2016
Autores
Torres Gómez, Luis Alberto
Hernández Barreto, Enoel
Machin Galarza, Laura
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Resumen
The 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 action
Descripción
Palabras clave
Diseño de fármacos, Anticoagulantes, Anticoagulants
Citación
Torres 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-02-01003