Affinity prediction on A 1 adenosine receptor agonists: The chemometric approach

Abstract

In this paper, we are presenting a quantitative-structure–activity relationship (QSAR) study performed on 21 selective A 1 adenosine receptor agonists plus the endogenous substrate, adenosine, so as to identify those predictors which play a key role in describing the binding of the ligand with the A 1 receptor. A large number of molecular descriptors plus a calculated receptor–agonist binding energy and atomic charges were taken into account to derive different QSAR models, using different regression techniques. The results obtained both with linear and nonlinear approaches converge to the selection of the same informative parameters, highlighting the correlation of these descriptors with the biological Response. The evaluation ‘a priori’ of these predictors could therefore represent a useful tool in the screening of large libraries of compounds and in the rational design of new selective agonists.