ArticlePloS one2015
Global analysis reveals families of chemical motifs enriched for HERG inhibitors.
Article in PloS one, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed.
- DICL: a manually curated database of ion channels and ligands as a useful platform for drug discovery targeting ion channels.Journal of cheminformatics · 2026Article
- Synthesis of β-fluoropyrrolidines designed to reduce hERG affinity in a class of antiparasitic compounds.ChemistrySelect · 2025Article
- The Study on the hERG Blocker Prediction Using Chemical Fingerprint Analysis.Molecules (Basel, Switzerland) · 2020Article
- Article
- A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents.PloS one · 2018Article
- Compilation and physicochemical classification analysis of a diverse hERG inhibition database.Journal of computer-aided molecular design · 2016Article
- Investigation of miscellaneous hERG inhibition in large diverse compound collection using automated patch-clamp assay.Acta pharmacologica Sinica · 2016Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
Promiscuous inhibition of the human ether-à-go-go-related gene (hERG) potassium channel by drugs poses a major risk for life threatening arrhythmia and costly drug withdrawals. Current knowledge of this phenomenon is derived from a limited number of known drugs and tool compounds. However, in a diverse, naïve chemical library, it remains unclear which and to what degree chemical motifs or scaffolds might be enriched for hERG inhibition. Here we report electrophysiology measurements of hERG inhibition and computational analyses of >300,000 diverse small molecules. We identify chemical 'communities' with high hERG liability, containing both canonical scaffolds and structurally distinctive molecules. These data enable the development of more effective classifiers to computationally assess hERG risk. The resultant predictive models now accurately classify naïve compound libraries for tendency of hERG inhibition. Together these results provide a more complete reference map of characteristic chemical motifs for hERG liability and advance a systematic approach to rank chemical collections for cardiotoxicity risk.
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Registered trials
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