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

By J. Baell, J. Willem M. Nissink. ACS Chemical Biology, 2017

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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.

Subfields: Computational Theory and Mathematics, Molecular Biology, Pharmacology

View Paper: https://www.semanticscholar.org/paper/982cdf91624b1cb66bfd25c22e2482094cbcbeb8