3D QSAR models for α2a-adrenoceptor agonists

Three-dimensional structure–activity relationship studies of α2a-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 α2a-adrenoceptor agonists.