Pan-assay interference compounds

Diagram depicting a representative pan-assay interference compound. The drug-like molecule specifically interacts with target B, but the PAINS-like compound non-specifically interacts with multiple targets

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.

Common PAINS include toxoflavin, isothiazolones, hydroxyphenyl hydrazones, curcumin, phenol-sulfonamides, rhodanines, enones, quinones, and catechols.

See also

• Drug discovery

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