title: Annotating Human P-Glycoprotein Bioassay Data.
abstract: Huge amounts of small compound bioactivity data have been entering the public domain as a consequence of open innovation initiatives. It is now the time to carefully analyse existing bioassay data and give it a systematic structure. Our study aims to annotate prominent in vitro assays used for the determination of bioactivities of human P-glycoprotein inhibitors and substrates as they are represented in the ChEMBL and TP-search open source databases. Furthermore, the ability of data, determined in different assays, to be combined with each other is explored. As a result of this study, it is suggested that for inhibitors of human P-glycoprotein it is possible to combine data coming from the same assay type, if the cell lines used are also identical and the fluorescent or radiolabeled substrate have overlapping binding sites. In addition, it demonstrates that there is a need for larger chemical diverse datasets that have been measured in a panel of different assays. This would certainly alleviate the search for other inter-correlations between bioactivity data yielded by different assay setups.
authors.affiliation: University of Vienna ,  Department of Medicinal Chemistry, Pharmacoinformatics Research Group, Althanstrasse 14, 1090 Vienna, Austria ' phone/fax: +43-1-4277-55110/+43-1-4277-9551.
authors.forename: Barbara
authors.initials: B
authors.lastname: Zdrazil
authors.forename: Marta
authors.initials: M
authors.lastname: Pinto
authors.forename: Poongavanam
authors.initials: P
authors.lastname: Vasanthanathan
authors.forename: Antony J
authors.initials: AJ
authors.lastname: Williams
authors.forename: Linda Zander
authors.initials: LZ
authors.lastname: Balderud
authors.forename: Ola
authors.initials: O
authors.lastname: Engkvist
authors.forename: Christine
authors.initials: C
authors.lastname: Chichester
authors.forename: Anne
authors.initials: A
authors.lastname: Hersey
authors.forename: John P
authors.initials: JP
authors.lastname: Overington
authors.forename: Gerhard F
authors.initials: GF
authors.lastname: Ecker