Application of neural network to quantitative structure anti-HIV activity relationships of flavonoid compounds

Y. Belmiloud¹, A. Kadari¹, L. Benahmed², D. Cherqaoui³, D. Villemin⁴ and M. Brahimi¹

¹Laboratoire de Physico-Chimie Theorique et de Chimie Informatique, Faculte de Chimie, U.S.T.H.B., BP 32 Al-alia ; Bab-Ezouar ; Alger (Algeria).

²Universite de Tlemecen Faculté de chimie, Tlemcen (Algerie).

³Departement de Chimie, Faculte des Sciences Semlalia BP 2390 Université Cadi Ayyad, Marrakech (Morocco).

⁴Ecole Nationale Supérieure d’Ingénieurs (ENSICAEN) LCMT, UMR CNRS 6507, 6 boulevard Maréchal Juin, 14050 Caen Cedex (France).

ABSTRACT:

Artificial neural network (NN) was constructed and trained for the prediction of the anti- human immunodeficiency virus (anti-HIV) activity for 26 flavonoîd compounds based on quantitative structureactivity relationship method (QSAR). For different models, The network, inputs were selected by the stepwise multiple linear regressions technique (MLR) by using Codessa program.NN based obtained results lead to statistical results in good agreement with the literature data. They put in evidence the importance of the molecular hydrophobicity, electronegativity and atomic charges on some key atoms in modelling flavonoid compounds' behaviour by means of QSAR approach. Nonlinear NN models are shown to give better results with good predictive anti-HIV activity than linear ones.

KEYWORDS:

Flavonoid; multiple linear regressions technique MLR; quantitative structure-activity relationship method QSAR; neural network NN; anti-HIV; DFT

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Copy the following to cite this article: Belmiloud Y, Kadari A, Benahmed L, Cherqaoui D, Villemin D, Brahimi M, Application of neural network to quantitative structure anti-HIV activity relationships of flavonoid compounds. Orient J Chem 2009;25(1).

Copy the following to cite this URL: Belmiloud Y, Kadari A, Benahmed L, Cherqaoui D, Villemin D, Brahimi M, Application of neural network to quantitative structure anti-HIV activity relationships of flavonoid compounds. Available from: http://www.orientjchem.org/?p=11355