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ACS Chem Biol. 2018 Jan 19;13(1):36-44. doi: 10.1021/acschembio.7b00903. Epub 2017 Dec 26.

Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 2017-Utility and Limitations.

Author information

1
Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University , Parkville, Victoria 3052, Australia.
2
School of Pharmaceutical Sciences, Nanjing Tech University , No. 30 South Puzhu Road, Nanjing 211816, People's Republic of China.
3
Computational Chemistry, Oncology, IMED Biotech Unit, AstraZeneca , Unit 310, Cambridge Science Park, Milton Road, Cambridge CB4 0WG, United Kingdom.

Abstract

Pan-Assay Interference Compounds (PAINS) are very familiar to medicinal chemists who have spent time fruitlessly trying to optimize these nonprogressible compounds. Electronic filters formulated to recognize PAINS can process hundreds and thousands of compounds in seconds and are in widespread current use to identify PAINS in order to exclude them from further analysis. However, this practice is fraught with danger because such black box treatment is simplistic. Here, we outline for the first time all necessary considerations for the appropriate use of PAINS filters.

PMID:
29202222
PMCID:
PMC5778390
DOI:
10.1021/acschembio.7b00903
[Indexed for MEDLINE]
Free PMC Article

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