AI Article Synopsis
- The PAINS rule was introduced in 2010 to help identify false-positive compounds, especially frequent hitters, in drug screening processes.
- A review evaluated over 600,000 compounds and 400 million purchasable molecules to test the effectiveness of the PAINS rule against various false-positive mechanisms.
- The findings suggest that the PAINS rule is not comprehensive and requires further enhancements to effectively screen all types of false-positive results.
Article Abstract
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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| http://dx.doi.org/10.1016/j.drudis.2021.02.003 | DOI Listing |
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