ArticleChemical research in toxicology2016
ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model.
Article in Chemical research in toxicology, 2016. 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.
- Predicting Liver-Related In Vitro Endpoints with Machine Learning to Support Early Detection of Drug-Induced Liver Injury.Chemical research in toxicology · 2025Article
- Be aware of overfitting by hyperparameter optimization!Journal of cheminformatics · 2024Article
- Advancing Drug Safety in Drug Development: Bridging Computational Predictions for Enhanced Toxicity Prediction.Chemical research in toxicology · 2024Review
- Reproducibility of organ-level effects in repeat dose animal studies.Computational toxicology (Amsterdam, Netherlands) · 2023Article
- In Silico Models for Repeated-Dose Toxicity (RDT): Prediction of the No Observed Adverse Effect Level (NOAEL) and Lowest Observed Adverse Effect Level (LOAEL) for Drugs.Methods in molecular biology (Clifton, N.J.) · 2022Article
- Trade-off Predictivity and Explainability for Machine-Learning Powered Predictive Toxicology: An in-Depth Investigation with Tox21 Data Sets.Chemical research in toxicology · 2021Article
- Structure-based QSAR Models to Predict Repeat Dose Toxicity Points of Departure.Computational toxicology (Amsterdam, Netherlands) · 2020Article
- Variability inComputational toxicology (Amsterdam, Netherlands) · 2020Article
- QSAR without borders.Chemical Society reviews · 2020Review
- Transformer-CNN: Swiss knife for QSAR modeling and interpretation.Journal of cheminformatics · 2020Article
- ToxRefDB version 2.0: Improved utility for predictive and retrospective toxicology analyses.Reproductive toxicology (Elmsford, N.Y.) · 2019Article
- Article
- Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biological, kinetic and study covariates.Archives of toxicology · 2018Article
- The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS.Journal of cheminformatics · 2016Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The ToxCast EPA challenge was managed by TopCoder in Spring 2014. The goal of the challenge was to develop a model to predict the lowest effect level (LEL) concentration based on in vitro measurements and calculated in silico descriptors. This article summarizes the computational steps used to develop the Rank-I model, which calculated the lowest prediction error for the secret test data set of the challenge. The model was developed using the publicly available Online CHEmical database and Modeling environment (OCHEM), and it is freely available at http://ochem.eu/article/68104 . Surprisingly, this model does not use any in vitro measurements. The logic of the decision steps used to develop the model and the reason to skip inclusion of in vitro measurements is described. We also show that inclusion of in vitro assays would not improve the accuracy of the model.
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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.