Pan-assay interference compounds
Pan-assay interference compounds (PAINS) are chemical compounds that often give false positive results in high-throughput screens. PAINS tend to react nonspecifically with numerous biological targets rather than specifically affecting one desired target. A number of disruptive functional groups are shared by many PAINS.
While a number of filters have been proposed and are used in virtual screening and computer-aided drug design, the accuracy of filters with regard to compounds they flag and don't flag has been criticized.
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- Capuzzi SJ, Muratov EN, Tropsha A (March 2017). "Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS". Journal of Chemical Information and Modeling. 57 (3): 417–427. doi:10.1021/acs.jcim.6b00465. PMC 5411023. PMID 28165734.
- Jonathan Baell and Michael A. Walters (September 24, 2014). "Chemistry: Chemical con artists foil drug discovery". Nature Comment.
- Yang JJ, Ursu O, Lipinski CA, Sklar LA, Oprea TI, Bologa CG (2016). "Badapple: promiscuity patterns from noisy evidence". Journal of Cheminformatics. 8: 29. doi:10.1186/s13321-016-0137-3. PMC 4884375. PMID 27239230.
- BadApple database
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