Presentation of a Structurally Diverse and Commercially Available Drug Data Set for Correlation and Benchmarking Studies

A multivariate analysis of drugs on the Swedish market was the basis for the selection of a small,
physicochemically diverse set of 24 drug compounds. Factors such as structural diversity, commercial
availability, price, and a suitable analytical technique for quantification were considered in the selection.
Lipophilicity, pKa, solubility, and permeability across human Caco-2 cell monolayers were measured for
the compiled data set. The results show that, by use of a physicochemically diverse data set, experimental
responses over a wide range were obtained. The paper also shows how experimental difficulties due to the
diversity of the data set can be overcome. We anticipate that this data set can serve as a benchmark set for
validation of new experimental techniques or in silico models. It can also be used as a diverse starting data
set for the development of new computational models.