||Quantitative Structure-Activity Relationships of Beta-Adrenergic Agents. Application of the Computer Automated Structure Evaluation (CASE) Technique of Molecular Fragment Recognition.
Klopman, G. ;
Kalos, A. N. ;
||Case Western Reserve Univ., Cleveland, OH. Dept. of Chemistry.;Health Effects Research Lab., Research Triangle Park, NC.;National Institutes of Health, Bethesda, MD.
Molecular structure ;
Structure-activity relationship ;
Beta adrenergic receptor agonists ;
Beta adrenergic receptor blockaders ;
Expert systems ;
Adenylate cyclase ;
Computer automated structure evaluation(CASE)
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A quantitative structure-activity analysis of adenylate 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 agonist 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. (Copyright (c) 1986 Academic Press, Inc. (London) Ltd.)