title: Presentation of a structurally diverse and commercially available drug data set for correlation and benchmarking studies.
abstract: 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.
authors.affiliation: Division of Organic Pharmaceutical Chemistry, Department of Medicinal Chemistry, BMC, Uppsala University, Sweden.
authors.forename: Christian
authors.initials: C
authors.lastname: Sköld
authors.forename: Susanne
authors.initials: S
authors.lastname: Winiwarter
authors.forename: Johan
authors.initials: J
authors.lastname: Wernevik
authors.forename: Fredrik
authors.initials: F
authors.lastname: Bergström
authors.forename: Leif
authors.initials: L
authors.lastname: Engström
authors.forename: Ruth
authors.initials: R
authors.lastname: Allen
authors.forename: Karl
authors.initials: K
authors.lastname: Box
authors.forename: John
authors.initials: J
authors.lastname: Comer
authors.forename: Jon
authors.initials: J
authors.lastname: Mole
authors.forename: Anders
authors.initials: A
authors.lastname: Hallberg
authors.forename: Hans
authors.initials: H
authors.lastname: Lennernäs
authors.forename: Torbjörn
authors.initials: T
authors.lastname: Lundstedt
authors.forename: Anna-Lena
authors.initials: AL
authors.lastname: Ungell
authors.forename: Anders
authors.initials: A
authors.lastname: Karlén
mesh_terms: D018938:Caco-2 Cells; D002463:Cell Membrane Permeability; D002626:Chemistry, Pharmaceutical; D002853:Chromatography, Liquid / Q000379:methods; D015195:Drug Design; D006801:Humans; D006863:Hydrogen-Ion Concentration; D007477:Ions; D015394:Molecular Structure; D015999:Multivariate Analysis; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000378:metabolism; D010599:Pharmacokinetics; D012995:Solubility; D013056:Spectrophotometry, Ultraviolet
chemical_list: D007477:Ions; D004364:Pharmaceutical Preparations