ArticleJournal of chemical information and modeling2017
Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS.
Article in Journal of chemical information and modeling, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 114 papers, 1 of them a synthesis that pooled it.
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Who cites it
114 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Identifying Promiscuous Compounds with Activity against Different Target Classes.Molecules (Basel, Switzerland) · 2019Pooled it
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- In silico prioritization and cheminformatics identify structurally diverse small-molecule inhibitors of Lassa virus glycoprotein-mediated membrane fusion.SLAS discovery : advancing life sciences R & D · 2026Article
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- Advancing Antiviral Design: Integrating Natural Products, Computation and Targeted Delivery.Chemical biology & drug design · 2026Review
- Developments and challenges in hit progression within fragment-based drug discovery.Nature communications · 2026Review
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- Mechanistic study of α-mangostin derivatives as potent α-glucosidase inhibitors.Molecular diversity · 2025Article
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- Flufenamic acid-based sulfonohydrazide and acetamide derivatives NSAI as inhibitors of multi-targets COX-1/COX-2/5-LOX: design, synthesis, in silico ADMET and binding mode studies.BMC chemistry · 2025Article
- The Identification of Gyrophoric Acid, a Phytochemical Derived from Lichen, as a Potent Inhibitor for Aggregation of Amyloid Beta Peptide: In Silico and Biochemical Evaluation.International journal of molecular sciences · 2025Article
- Article
- Unlocking Therapeutic Potential of Novel Thieno-Oxazepine Hybrids as Multi-Target Inhibitors of AChE/BChE and Evaluation Against Alzheimer's Disease: In Vivo, In Vitro, Histopathological, and Docking Studies.Pharmaceuticals (Basel, Switzerland) · 2025Article
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54 more citing papers are in PubMed but not listed here.
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Authors and funding
3 authors.
Funding
Abstract
The use of substructural alerts to identify Pan-Assay INterference compoundS (PAINS) has become a common component of the triage process in biological screening campaigns. These alerts, however, were originally derived from a proprietary library tested in just six assays measuring protein-protein interaction (PPI) inhibition using the AlphaScreen detection technology only; moreover, 68% (328 out of the 480 alerts) were derived from four or fewer compounds. In an effort to assess the reliability of these alerts as indicators of pan-assay interference, we performed a large-scale analysis of the impact of PAINS alerts on compound promiscuity in bioassays using publicly available data in PubChem. We found that the majority (97%) of all compounds containing PAINS alerts were actually infrequent hitters in AlphaScreen assays measuring PPI inhibition. We also found that the presence of PAINS alerts, contrary to expectations, did not reflect any heightened assay activity trends across all assays in PubChem including AlphaScreen, luciferase, beta-lactamase, or fluorescence-based assays. In addition, 109 PAINS alerts were present in 3570 extensively assayed, but consistently inactive compounds called Dark Chemical Matter. Finally, we observed that 87 small molecule FDA-approved drugs contained PAINS alerts and profiled their bioassay activity. Based on this detailed analysis of PAINS alerts in nonproprietary compound libraries, we caution against the blind use of PAINS filters to detect and triage compounds with possible PAINS liabilities and recommend that such conclusions should be drawn only by conducting orthogonal experiments.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.