Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies

The recently developed BCUT metrics of Pearlman were evaluated to determine their utility as measures of molecular structure in quantitative structure−activity relationship (QSAR) and quantitative structure−property relationship (QSPR) studies. These metrics have been found to provide unique information regarding molecular structure and have been found to make significant contributions to resulting equations. The importance of these descriptors is illustrated in a study of inhibitors of dihydrofolate reductase and in a study of the normal boiling points of a diverse set of polar heterocyclic compounds.