Chemistry:Pan-assay interference compounds

From HandWiki

File:PAINS Figure.tif 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

  1. ↑ "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. doi:10.1021/jm901137j. PMID 20131845. 
  2. ↑ 2.0 2.1 "Chemistry: Chemical con artists foil drug discovery". Nature 513 (7519): 481–3. September 2014. doi:10.1038/513481a. PMID 25254460. Bibcode: 2014Natur.513..481B. 
  3. ↑ "The essential roles of chemistry in high-throughput screening triage". Future Medicinal Chemistry 6 (11): 1265–90. July 2014. doi:10.4155/fmc.14.60. PMID 25163000. 
  4. ↑ Baell, JB (25 March 2016). "Feeling Nature's PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS).". Journal of Natural Products 79 (3): 616–28. doi:10.1021/acs.jnatprod.5b00947. PMID 26900761. 
  5. ↑ "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. doi:10.1021/jm901137j. PMID 20131845. 
  6. ↑ "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. doi:10.1021/acs.jcim.6b00465. PMID 28165734. 
  7. ↑ Jonathan Baell and Michael A. Walters (September 24, 2014). "Chemistry: Chemical con artists foil drug discovery". Nature 513 (7519): 481–483. doi:10.1038/513481a. PMID 25254460. Bibcode: 2014Natur.513..481B. 

Further reading




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