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.
Sköld
Christian
C
Division of Organic Pharmaceutical Chemistry, Department of Medicinal Chemistry, BMC, Uppsala University, Sweden.
Winiwarter
Susanne
S
Wernevik
Johan
J
Bergström
Fredrik
F
Engström
Leif
L
Allen
Ruth
R
Box
Karl
K
Comer
John
J
Mole
Jon
J
Hallberg
Anders
A
Lennernäs
Hans
H
Lundstedt
Torbjörn
T
Ungell
Anna-Lena
AL
Karlén
Anders
A
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
D007477:Ions; D004364:Pharmaceutical Preparations