ArticleFrontiers in pharmacology2022
Ligand-based prediction of hERG-mediated cardiotoxicity based on the integration of different machine learning techniques.
Article in Frontiers in pharmacology, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 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
21 citing papers in PubMed, 34 citations in OpenAlex.
- In Vitro Digestive-Enzyme Inhibition and Antiglycation Activity ofCurrent issues in molecular biology · 2026Article
- Design, Synthesis, and Evaluation of Diphenylpyrazinyl Amino Cycloalkoxy Acetic Acids as IP Receptor Agonists.ACS medicinal chemistry letters · 2026Article
- Cardiosim-Tox: an interpretable multitask deep learning QSAR platform with multimodal feature fusion for predicting hERG, Cav1.2, and Nav1.5 blockade risk and potency.Archives of toxicology · 2026Article
- A Comparative Evaluation Framework Integrating Machine Learning and Deep Learning Models with ADME-Based Pharmacokinetic Assessment for HIV-Related Compounds.Pharmaceuticals (Basel, Switzerland) · 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
- Article
- Mechanistic insights into daidzin from Glycine max against breast cancer via network pharmacology and multi-level molecular modeling.PloS one · 2026Article
- Targeting IDH-driven Oncometabolism in glioblastoma: a computational approach for the identification of potential inhibitors.Frontiers in bioinformatics · 2026Article
- AI-Enabled Reduction of Animal Use in Cardiovascular Translational Medicine: Regulatory and Technological Perspectives.Life (Basel, Switzerland) · 2025Review
- Mixture of experts for multitask learning in cardiotoxicity assessment.Journal of cheminformatics · 2025Article
- hERG toxicity prediction in early drug discovery using extreme gradient boosting and isometric stratified ensemble mapping.Scientific reports · 2025Article
- Using the Coefficient of Conformism of a Correlative Prediction in Simulation of Cardiotoxicity.Toxics · 2025Article
- Fifteen years of ChEMBL and its role in cheminformatics and drug discovery.Journal of cheminformatics · 2025Review
- CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability.Journal of cheminformatics · 2025Article
- AttenhERG: a reliable and interpretable graph neural network framework for predicting hERG channel blockers.Journal of cheminformatics · 2024Article
- Quantitative structure-activity relationships of chemical bioactivity toward proteins associated with molecular initiating events of organ-specific toxicity.Journal of cheminformatics · 2024Article
- AMALPHI: A Machine Learning Platform for Predicting Drug-Induced PhospholIpidosis.Molecular pharmaceutics · 2024Article
- Derivation of Highly Predictive 3D-QSAR Models for hERG Channel Blockers Based on the Quantum Artificial Neural Network Algorithm.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Endocannabinoid Degradation Enzyme Inhibitors as Potential Antipsychotics: A Medicinal Chemistry Perspective.Biomedicines · 2023Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
8 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Drug-induced cardiotoxicity is a common side effect of drugs in clinical use or under postmarket surveillance and is commonly due to off-target interactions with the cardiac human-ether-a-go-go-related (hERG) potassium channel. Therefore, prioritizing drug candidates based on their hERG blocking potential is a mandatory step in the early preclinical stage of a drug discovery program. Herein, we trained and properly validated 30 ligand-based classifiers of hERG-related cardiotoxicity based on 7,963 curated compounds extracted by the freely accessible repository ChEMBL (version 25). Different machine learning algorithms were tested, namely, random forest, K-nearest neighbors, gradient boosting, extreme gradient boosting, multilayer perceptron, and support vector machine. The application of 1) the best practices for data curation, 2) the feature selection method VSURF, and 3) the synthetic minority oversampling technique (SMOTE) to properly handle the unbalanced data, allowed for the development of highly predictive models (BA
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.