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Relation ``structure-anticoagulant activity´´ using topologic indices
* 1 , 1 , 1 , 2
1  Department of Pharmacy. Institute of Pharmacy and Foods. University of the Havana
2  Department of Farmacy. Central University of Las Villas

Abstract:

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

Keywords: QSAR, drugs design, anticoagulant, pharmacophere
Comments on this paper
Giovanni Marzaro
model predictivity
Dear Authors,

nice work with amazing results.
Did you consider the possibility to use your model to predict whether a marketed drug could have anticoagulant properties as side effects?

Many thanks
Best,
Giovanni

Juan Alberto Castillo-Garit
validation of the models....
Dear Authors
can you provide more information about the validation procedures applied to your models? also you can give information about aplicability domain of the models.
Best regards



 
 
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