3D QSAR models for alpha sub(2a)-adrenoceptor agonists

3D QSAR models for alpha sub(2a)-adrenoceptor agonists

Three-dimensional structure-activity relationship studies of alpha sub(2a)- adrenoceptor agonists were carried out by Distance Comparison (DISCOthech) and Comparative Molecular Field Analysis (CoMFA) methods to define the pharmacophore and a quantitative model, respectively, of this class of compoun...

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Veröffentlicht in:Neurochemistry international 2007-10, Vol.51 (5), p.268-276
Hauptverfasser: Balogh, Balazs, Jojart, Balazs, Wagner, Zsolt, Kovacs, Peter, Mate, Gaspar, Gyires, Klara, Zadori, Zoltan, Falkay, Gyoergy, Marki, Arpad, Viskolcz, Bela, Matyus, Peter
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Sprache:eng
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Zusammenfassung:Three-dimensional structure-activity relationship studies of alpha sub(2a)- adrenoceptor agonists were carried out by Distance Comparison (DISCOthech) and Comparative Molecular Field Analysis (CoMFA) methods to define the pharmacophore and a quantitative model, respectively, of this class of compounds. The statistical validation of the CoMFA model indicates its high predictive performance for binding affinities of new alpha sub(2a)-adrenoceptor agonists.
ISSN:0197-0186
DOI:10.1016/j.neuint.2007.05.021