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

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• 作者：Christian Skö ; ld ; Susanne Winiwarter ; Johan Wernevik ; Fredrik Bergströ ; m ; Leif Engströ ; m ; Ruth Allen ; Karl Box ; John Comer ; Jon Mole ; Anders Hallberg ; Hans Lennernä ; s ; Torbjö ; rn Lu
• 刊名：Journal of Medicinal Chemistry
• 出版年：2006
• 出版时间：November 16, 2006
• 年：2006
• 卷：49
• 期：23
• 页码：6660 - 6671
• 全文大小：419K
• 年卷期：v.49,no.23(November 16, 2006)
• ISSN：1520-4804

文摘

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, commercialavailability, price, and a suitable analytical technique for quantification were considered in the selection.Lipophilicity, pK_a, solubility, and permeability across human Caco-2 cell monolayers were measured forthe compiled data set. The results show that, by use of a physicochemically diverse data set, experimentalresponses over a wide range were obtained. The paper also shows how experimental difficulties due to thediversity of the data set can be overcome. We anticipate that this data set can serve as a benchmark set forvalidation of new experimental techniques or in silico models. It can also be used as a diverse starting dataset for the development of new computational models.