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Optimization of a mathematical topological pattern for the prediction of antihistaminic activity

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Abstract

Molecular topology was used to develop a mathematical model capable of classifying compounds according to antihistaminic activity. The equations used for this purpose were derived using multilinear regression and linear discriminant analysis. The topological pattern of activity obtained allows the reliable prediction of antihistaminic activity in drugs frequently used for other therapeutic purposes. Based on the results, the proposed pattern is seemingly only valid for drugs that interact with histamine through competitive inhibition with H1 receptors.

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Authors and Affiliations

  1. Departamento Ciencias Químicas, Universidad Cardenal Herrera-CEU, Spain

    M.J. Duart & G.M. Antón-Fos

  2. Unidad de Diseño de Fármacos y Conectividad Molecular, Departamento Química Física, Universitat de Valencia, Spain

    R. García-Domenech & J. Gálvez

Authors
  1. M.J. Duart
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  2. R. García-Domenech
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  3. G.M. Antón-Fos
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  4. J. Gálvez
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Duart, M., García-Domenech, R., Antón-Fos, G. et al. Optimization of a mathematical topological pattern for the prediction of antihistaminic activity. J Comput Aided Mol Des 15, 561–572 (2001). https://doi.org/10.1023/A:1011115824070

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