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
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Relation ``structure-anticoagulant activity´´ using topologic indices
Published: 10 September 2016 by MDPI in MOL2NET'16, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 2nd ed. congress CHEMBIOINFO-02: Chem-Bioinformatics Congress Cambridge, UK-Chapel Hill and Richmond, USA, 2016.
Keywords: QSAR, drugs design, anticoagulant, pharmacophere