COMPARATIVE-STUDY OF DARC PELCO AND OASIS METHODS .2. MODELING PNMT INHIBITORY POTENCY OF BENZYLAMINES AND AMPHETAMINES

The DARC/PELCO and OASIS methods have been applied to model the PNMT i nhibitory potency of 22 benzylamines and 31 amphetamines. In both seri es, the activity was explained by the same groups of parameters: the h ydrophobicity and superdelocalizability indices in the OASIS models; 2 topological parameters grouping: i) the sites of direct substitution on the phenyl ring; and ii) the sites modifying already existing subst ituents in the DARC/PELCO models. The OASIS relationships explained 85 and 81% of the total variance for benzylamines and amphetamines respe ctively, whereas the DARC/PELCO equations explained 99% of the total v ariance in both series. In spite of their differences, the 2 methods p roduced similar predictions for another set of 21 benzylamines and 22 amphetainines including 5 of the most active predicted compounds by th e DARC/PELCO method.