ArticleEnvironmental health perspectives2022
STopTox: An
Article in Environmental health perspectives, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 88 papers.
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The trial behind it
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Who cites it
88 citing papers in PubMed.
- Effects of lawsone and lawsone methyl ether on cyclooxygenase activity, redox balance, and organ-specific toxicity: An integrated computational and experimental study.Toxicology reports · 2026Article
- Prediction of Ocular Toxicity of Prostaglandin FMolecules (Basel, Switzerland) · 2026Article
- In-silico toxicity study of tryptamine, psilocin, psilocybin, N,N-dimethyltryptamine, 5'-methoxy-N,N-dimethyltryptamine and O-acetylpsilocin.Archives of toxicology · 2026Article
- AI/ML-based computational models for toxicity prediction.Environmental science and pollution research international · 2026Review
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- Bioactive metabolites from endophytic Fusarium equiseti isolated from Hyoscyamus muticus mitigate cadmium toxicity in biological models.Scientific reports · 2026Article
- Synthesis of azole-linkedNanoscale advances · 2026Article
- Molecular docking, DFT analysis, pharmacokinetic profiling and MD simulation of Ilex aquifolium L. flavonoids as potential α-glucosidase predicted inhibitors for diabetes.Scientific reports · 2026Article
- Safe-by-redesign guidance for toxic industrial chemicals using explainable artificial intelligence: Introducing the DETOX-QSAR model.Scientific reports · 2026Article
- Molecular and Pharmacokinetic Rationale for the Use ofMolecules (Basel, Switzerland) · 2026Article
- Integrative computational approaches, molecular docking, and dynamic simulations reveal the antimycobacterial activity of fisetin as a potential inhibitor of Mycobacterium tuberculosis.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
- Discovery of potent thymidine phosphorylase inhibitors from Euphorbia pulcherrima Willd. ex Klotzsch with experimental validation and computational analysis.Journal of computer-aided molecular design · 2026Article
- Integrating Multiview Information for Enhanced Deep Learning-Based Acute Dermal Toxicity Prediction.Journal of chemical information and modeling · 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
- Design, synthesis and biological profiling of bis-thiazole linked Schiff bases as effective enzyme inhibitors for targeting urease and thymidine phosphorylase proteins.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Probing Combined Experimental and Computational Profiling to IdentifyMolecules (Basel, Switzerland) · 2026Article
- Molecular docking and dynamics reveal novel CDK6 inhibitors for targeted glioblastoma therapy.Scientific reports · 2026Article
- Xanthine oxidase inhibitory potential of flavonoids from Pistacia integerrima: insights from molecular docking, MD simulations, SwissADME ADMET analysis and StopTox toxicity profile evaluation.Journal of computer-aided molecular design · 2026Article
28 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
14 authors.
Funding
Abstract
backgroundModern chemical toxicology is facing a growing need to Reduce, Refine, and Replace animal tests (Russell 1959) for hazard identification. The most common type of animal assays for acute toxicity assessment of chemicals used as pesticides, pharmaceuticals, or in cosmetic products is known as a "6-pack" battery of tests, including three topical (skin sensitization, skin irritation and corrosion, and eye irritation and corrosion) and three systemic (acute oral toxicity, acute inhalation toxicity, and acute dermal toxicity) end points.
methodsWe compiled, curated, and integrated, to the best of our knowledge, the largest publicly available data sets and developed an ensemble of quantitative structure-activity relationship (QSAR) models for all six end points. All models were validated according to the Organisation for Economic Co-operation and Development (OECD) QSAR principles, using data on compounds not included in the training sets.
resultsIn addition to high internal accuracy assessed by cross-validation, all models demonstrated an external correct classification rate ranging from 70% to 77%. We established a publicly accessible Systemic and Topical chemical Toxicity (STopTox) web portal (https://stoptox.mml.unc.edu/) integrating all developed models for 6-pack assays.
conclusionsWe developed STopTox, a comprehensive collection of computational models that can be used as an alternative to
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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.