Sköld, Christian Winiwarter, Susanne Wernevik, Johan Bergström, Fredrik Engström, Leif Allen, Ruth Box, Karl Comer, John Mole, Jon Hallberg, Anders Lennernäs, Hans Lundstedt, Torbjörn Ungell, Anna-Lena Karlén, Anders 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, p<i>K</i><sub>a</sub>, 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. silico models;results show;Structurally Diverse;technique;Swedish market;diversity;Drug Data;data;physicochemically;24 drug compounds;Benchmarking StudiesA multivariate analysis 2006-11-16
    https://acs.figshare.com/articles/journal_contribution/Presentation_of_a_Structurally_Diverse_and_Commercially_Available_Drug_Data_Set_for_Correlation_and_Benchmarking_Studies/3047191
10.1021/jm0506219.s001