ArticleJournal of computer-aided molecular design2016
Compilation and physicochemical classification analysis of a diverse hERG inhibition database.
Article in Journal of computer-aided molecular design, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
12 citing papers in PubMed.
- In-silico toxicity study of tryptamine, psilocin, psilocybin, N,N-dimethyltryptamine, 5'-methoxy-N,N-dimethyltryptamine and O-acetylpsilocin.Archives of toxicology · 2026Article
- Development and application of a quantitative physicochemical model of P-gp substrate specificity.Journal of computer-aided molecular design · 2026Article
- Qualitative and quantitative in silico toxicity profiling of "angel dust": phencyclidine (PCP) analogues as new psychoactive substances (3-HO-PCP, 3-MeO-PCP, 4-MeO-PCP, 3-HO-PCE, 3-MeO-PCE, 4-MeO-PCE).Archives of toxicology · 2026Article
- CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability.Journal of cheminformatics · 2025Article
- Recent advances in AI-based toxicity prediction for drug discovery.Frontiers in chemistry · 2025Review
- Review
- Physicochemical QSAR analysis of hERG inhibition revisited: towards a quantitative potency prediction.Journal of computer-aided molecular design · 2022Article
- CardioTox net: a robust predictor for hERG channel blockade based on deep learning meta-feature ensembles.Journal of cheminformatics · 2021Article
- Drug-likeness of linear pentamidine analogues and their impact on the hERG KRSC advances · 2019Article
- Deep Learning-Based Prediction of Drug-Induced Cardiotoxicity.Journal of chemical information and modeling · 2019Article
- Ligand biological activity predicted by cleaning positive and negative chemical correlations.Proceedings of the National Academy of Sciences of the United States of America · 2019Article
- Capsule Networks Showed Excellent Performance in the Classification of hERG Blockers/Nonblockers.Frontiers in pharmacology · 2019Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A large and chemically diverse hERG inhibition data set comprised of 6690 compounds was constructed on the basis of ChEMBL bioactivity database and original publications dealing with experimental determination of hERG activities using patch-clamp and competitive displacement assays. The collected data were converted to binary format at 10 µM activity threshold and subjected to gradient boosting machine classification analysis using a minimal set of physicochemical and topological descriptors. The tested parameters involved lipophilicity (log P), ionization (pK
Indexed as
Identifiers
27783199What OpenQuestion holds
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.