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(File:PAINS Figure.tif|thumb|upright=2| 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.JOURNAL, Baell JB, Holloway GA, New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays, Journal of Medicinal Chemistry, 53, 7, 2719–40, April 2010, 20131845, 10.1021/jm901137j, 10.1.1.394.9155, PAINS tend to react nonspecifically with numerous biological targets rather than specifically affecting one desired target.JOURNAL, Baell J, Walters MA, Chemistry: Chemical con artists foil drug discovery, Nature, 513, 7519, 481–3, September 2014, 25254460, 10.1038/513481a, 2014Natur.513..481B, free, A number of disruptive functional groups are shared by many PAINS.JOURNAL, Dahlin JL, Walters MA, The essential roles of chemistry in high-throughput screening triage, Future Medicinal Chemistry, 6, 11, 1265–90, July 2014, 25163000, 4465542, 10.4155/fmc.14.60, JOURNAL, Baell, JB, Feeling Nature’s PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS)., Journal of Natural Products, 25 March 2016, 79, 3, 616–28, 10.1021/acs.jnatprod.5b00947, 26900761, While a number of filters have been proposed and are used in virtual screening and computer-aided drug design,JOURNAL, Baell JB, Holloway GA, New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays, Journal of Medicinal Chemistry, 53, 7, 2719–40, April 2010, 20131845, 10.1021/jm901137j, 10.1.1.394.9155, the accuracy of filters with regard to compounds they flag and don’t flag has been criticized.JOURNAL, Capuzzi SJ, Muratov EN, Tropsha A, Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS, Journal of Chemical Information and Modeling, 57, 3, 417–427, March 2017, 28165734, 5411023, 10.1021/acs.jcim.6b00465, Common PAINS include toxoflavin, isothiazolones, hydroxyphenyl hydrazones, curcumin, phenol-sulfonamides, rhodanines, enones, quinones, and catechols.JOURNAL, Chemistry: Chemical con artists foil drug discovery, 513, 7519, 481–483, Nature, Jonathan Baell and Michael A. Walters, September 24, 2014, 10.1038/513481a, 25254460, free, 2014Natur.513..481B,

See also

• Drug discovery

References

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Further reading

• JOURNAL, Yang JJ, Ursu O, Lipinski CA, Sklar LA, Oprea TI, Bologa CG, Badapple: promiscuity patterns from noisy evidence, Journal of Cheminformatics, 8, 29, 2016, 27239230, 4884375, 10.1186/s13321-016-0137-3, free,
• BadApple database

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