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Annotating Human P‐Glycoprotein Bioassay Data
Author(s) -
Zdrazil Barbara,
Pinto Marta,
Vasanthanathan Poongavanam,
Williams Antony J.,
Balderud Linda Zander,
Engkvist Ola,
Chichester Christine,
Hersey Anne,
Overington John P.,
Ecker Gerhard F.
Publication year - 2012
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201200059
Subject(s) - chembl , bioassay , computational biology , glycoprotein , chemistry , cheminformatics , in vitro , in silico , computer science , drug discovery , biochemistry , data mining , combinatorial chemistry , biology , bioinformatics , genetics , gene
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.