AN INVESTIGATION INTO THE GENERALIZABILITY OF QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS DEVELOPED FOR DIHYDROPTERIDINE REDUCTASE INHIBITORS

A set of eight quantitative structure-activity relationships (QSARs) have been developed to describe a set of dihydropteridine reductase inhibitors, which were derived from the structure of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine. The QSARs use either nominal variables, interval variables, or a combination of nominal and interval variables. The nominal variables are categorical variables or indicators of the presence/absence of particular chemical structures. The interval variables are physicochemical properties of the analogues whose measures are the result of the variation in specific chemical structures. This study demonstrates how relatively qualitative trends in structure-activity data can be formulated into a QSAR using nominal variables to represent the trends. In turn, the nominal variables suggest trends in physicochemical properties, and measures of these properties, that is interval variables, can be used in place of the nominal variables to construct generalized QSARs. © 1990.