期刊
DRUG DISCOVERY TODAY
卷 26, 期 6, 页码 1353-1358出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.drudis.2021.02.003
关键词
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资金
- Changsha Science and Technology Bureau project [kq2001034]
- Key R&D Program of Zhejiang Province [2020C03010]
- National Science Foundation of China [81773632]
- Zhejiang Provincial Natural Science Foundation of China [LZ19H300001]
- HKBU Strategic Development Fund project [SDF190402P02]
The pan-assay interference compounds (PAINS) rule was proposed in 2010 to identify false-positive compounds in biological screening, but it needs further improvements to adapt to various types of false-positive results.
In 2010, the pan-assay interference compounds (PAINS) rule was proposed to identify false-positive compounds, especially frequent hitters (FHs), in biological screening campaigns, and has rapidly become an essential component in drug design. However, the specific mechanisms remain unknown, and the result validation and follow-up processing schemes are still unclear. In this review, a large benchmark collection of >600,000 compounds sourced from databases and the literature, including six common false-positive mechanisms, was used to evaluate the detection ability of PAINS. In addition, 400 million purchasable molecules from the ZINC database were also applied to PAINS screening. The results indicate that the PAINS rule is not suitable for the screening of all types of false-positive results and needs more improvement.
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