QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS OF BETA-ADRENERGIC AGENTS - APPLICATION OF THE COMPUTER AUTOMATED STRUCTURE EVALUATION (CASE) TECHNIQUE OF MOLECULAR FRAGMENT RECOGNITION

A quantitative structure-activity analysis of adenyalte cyclase-coupled beta-adrenergic receptor agonists and antagonists in the frog erythrocyte membrane was made. On the basis of molecular structural fragment descriptors, automatically generated by the CASE methodology, catecholamine derivatives were correctly classified as agonists or antagonists. The potency of these agents in each category, as well as their binding-affinity for the beta receptor was correlated through a multivariate regression analysis.