Benchmarking the mechanisms of frequent hitters: limitation of PAINS alerts.
Drug Discov Today
; 26(6): 1353-1358, 2021 06.
Article
em En
| MEDLINE
| ID: mdl-33581116
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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Base de dados:
MEDLINE
Assunto principal:
Desenho de Fármacos
/
Bases de Dados Factuais
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Ensaios de Triagem em Larga Escala
Idioma:
En
Ano de publicação:
2021
Tipo de documento:
Article