ArticleInternational journal of molecular sciences2023
The VEGA Tool to Check the Applicability Domain Gives Greater Confidence in the Prediction of In Silico Models.
Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- A screening strategy for identifying the developmental and reproductive toxicity potential of botanicals.Pharmaceutical biology · 2026Review
- Language of Toxicity: An eXplainable Artificial Intelligence Approach.Journal of chemical information and modeling · 2026Article
- Predicting the Toxicity In Silico of the Aqueous Extract ofPharmaceuticals (Basel, Switzerland) · 2026Article
- Molecular docking, Group Interaction Contribution (GIC), and ADMET studies on the role of surfactants in improving the permeability and solubility of mitoxantrone.Journal of molecular modeling · 2026Article
- Beyond Heuristics: A Model-Agnostic Framework for Uncertainty Quantification in QSAR via Adaptive Conformal Prediction.Chemical research in toxicology · 2026Article
- Predicting Aquatic Species Sensitivity Distributions Using Machine Learning in a Regulatory Setting.Chemical research in toxicology · 2026Article
- Article
- A new high-accuracy QSAR model based on ultra-curated data for predicting thyroid receptor-related endocrine activity.Frontiers in toxicology · 2026Article
- Quantitative structure-activity relationship (QSAR) hazard assessment of the banned pesticides by the National Agency for Food and Drugs Administration and Control.Naunyn-Schmiedeberg's archives of pharmacology · 2025Article
- Risk-based in silico mutagenic assessment of benzodiazepine impurities using three QSAR tools.Toxicology reports · 2025Article
- Characterization of medical device constituents and development of duration-based non-cancer threshold of toxicological concern values.Frontiers in toxicology · 2025Article
- Weight of Evidence: Criteria and Applications.Methods in molecular biology (Clifton, N.J.) · 2025Article
- Article
- Underestimations in the In Silico-Predicted Toxicities of V-Agents.Journal of xenobiotics · 2023Article
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Authors and funding
10 authors.
Funding
Abstract
A sound assessment of in silico models and their applicability domain can support the use of new approach methodologies (NAMs) in chemical risk assessment and requires increasing the users' confidence in this approach. Several approaches have been proposed to evaluate the applicability domain of such models, but their prediction power still needs a thorough assessment. In this context, the VEGA tool capable of assessing the applicability domain of in silico models is examined for a range of toxicological endpoints. The VEGA tool evaluates chemical structures and other features related to the predicted endpoints and is efficient in measuring applicability domain, enabling the user to identify less accurate predictions. This is demonstrated with many models addressing different endpoints, towards toxicity of relevance to human health, ecotoxicological endpoints, environmental fate, physicochemical and toxicokinetic properties, for both regression models and classifiers.
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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.