Affinity prediction on A1 adenosine receptor agonists: the chemometric approach

In this paper, we are presenting a quant.-structure-activity relationship (QSAR) study performed on 21 selective A1 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 A1 receptor. A large no. of mol. descriptors plus a calcd. receptor-agonist binding energy and at. 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 biol. Response. The evaluation a priori' of these predictors could therefore represent a useful tool in the screening of large libraries of compds. and in the rational design of new selective agonists.