Pan-assay interference compounds (PAINS) are chemical compounds that often give false positive results in high-throughput screens.[1] PAINS tend to react nonspecifically with numerous biological targets rather than specifically affecting one desired target.[2] A number of disruptive functional groups are shared by many PAINS.[2][3][4]
While a number of filters have been proposed and are used in virtual screening and computer-aided drug design,[5] the accuracy of filters with regard to compounds they flag and don't flag has been criticized.[6]
Common PAINS include toxoflavin, isothiazolones, hydroxyphenyl hydrazones, curcumin, phenol-sulfonamides, rhodanines, enones, quinones, and catechols.[7]
See also
References
Further reading
- 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