ArticleBMC bioinformatics2019
Computational determination of hERG-related cardiotoxicity of drug candidates.
Article in BMC bioinformatics, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 69 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
69 citing papers in PubMed, 156 citations in OpenAlex.
- ToxiVerse: chemical bioprofiling, toxicity data sharing and customizable predictive modeling.Bioinformatics (Oxford, England) · 2026Article
- Design, Synthesis, and Evaluation of Diphenylpyrazinyl Amino Cycloalkoxy Acetic Acids as IP Receptor Agonists.ACS medicinal chemistry letters · 2026Article
- Structure-optimization and structure-activity relationship of diphenylpyrazinyl aminoalkoxyacetic acid derivatives: piperidine substitution and hydrophobic modification as key strategies for IP receptor agonists.Journal of computer-aided molecular design · 2026Article
- Perspective on applicability of data-driven machine learning computational new approach methodologies for hazard identification in chemicals risk assessment.Journal of cheminformatics · 2026Review
- Improving hERG Cardiotoxicity Prediction via SMILES Transformer, Molecular Fingerprints, and Layer-Wise Self-Adaptive Graph Attention Network.ACS omega · 2026Article
- ToxiVerse: A Public Platform for Chemical Toxicity Data Sharing and Customizable Predictive Modeling.bioRxiv : the preprint server for biology · 2026Article
- In-silico assessment of phytochemical derivatives generated using CHEESE webserver for advancement of druggable candidate in pancreatic cancer therapy.In silico pharmacology · 2026Article
- Phytochemical Profiling, Molecular Docking, ADMET Analysis ofACS omega · 2025Article
- Unveiling optimal molecular features for hERG insights with automatic machine learning.Journal of pharmaceutical analysis · 2025Article
- Optimization of 2,8-Diaryl-1,5-naphthyridines asJournal of medicinal chemistry · 2025Article
- Computational insights into harmala alkaloids as novel antimalarial candidates against Plasmodium falciparum.Scientific reports · 2025Article
- Mixture of experts for multitask learning in cardiotoxicity assessment.Journal of cheminformatics · 2025Article
- Predicting cardiotoxicity in drug development: A deep learning approach.Journal of pharmaceutical analysis · 2025Article
- Bypassing Blood-Brain Barrier and Glucose Dependency of Anti-Glioblastoma Drug Candidates Targeting Mitochondrial Respiration.Journal of cellular physiology · 2025Article
- Synthesis, anticancer evaluation, and electrochemical investigation of new chiral pyrazolo[4,3-e]tetrazolo[1,5-b][1,2,4]triazine sulfonamides.Scientific reports · 2025Article
- CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability.Journal of cheminformatics · 2025Article
- hERGAT: predicting hERG blockers using graph attention mechanism through atom- and molecule-level interaction analyses.Journal of cheminformatics · 2025Article
- Synthesis, Anticancer Screening, and In Silico Evaluations of Thieno[2,3-Pharmaceuticals (Basel, Switzerland) · 2025Article
- The Anti-leukemic Activities of Campesterol and Α-Tocopherol Against BCL-2 Target through Computational Drug Design Approaches.Current topics in medicinal chemistry · 2025Article
- Intranasal Galanin (1-15) modulates alcohol self-administration and depressive-like behavior in rats and shows a favorable safety profile.Frontiers in pharmacology · 2025Article
9 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
12 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundDrug candidates often cause an unwanted blockage of the potassium ion channel of the human ether-a-go-go-related gene (hERG). The blockage leads to long QT syndrome (LQTS), which is a severe life-threatening cardiac side effect. Therefore, a virtual screening method to predict drug-induced hERG-related cardiotoxicity could facilitate drug discovery by filtering out toxic drug candidates.
resultIn this study, we generated a reliable hERG-related cardiotoxicity dataset composed of 2130 compounds, which were carried out under constant conditions. Based on our dataset, we developed a computational hERG-related cardiotoxicity prediction model. The neural network model achieved an area under the receiver operating characteristic curve (AUC) of 0.764, with an accuracy of 90.1%, a Matthews correlation coefficient (MCC) of 0.368, a sensitivity of 0.321, and a specificity of 0.967, when ten-fold cross-validation was performed. The model was further evaluated using ten drug compounds tested on guinea pigs and showed an accuracy of 80.0%, an MCC of 0.655, a sensitivity of 0.600, and a specificity of 1.000, which were better than the performances of existing hERG-toxicity prediction models.
conclusionThe neural network model can predict hERG-related cardiotoxicity of chemical compounds with a high accuracy. Therefore, the model can be applied to virtual high-throughput screening for drug candidates that do not cause cardiotoxicity. The prediction tool is available as a web-tool at http://ssbio.cau.ac.kr/CardPred .
Indexed as
Identifiers
What 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.