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Assessing the calibration in toxicological in vitro models with conformal prediction
Machine learning methods are widely used in drug discovery and toxicity prediction. While showing overall good performance in cross-validation studies, their predictive power (often) drops in cases where the query samples have drifted from the training data’s descriptor space. Thus, the assumption f...
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| Veröffentlicht in: | J Cheminform |
|---|---|
| Hauptverfasser: | , , , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Springer International Publishing
2021
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8082859/ https://ncbi.nlm.nih.gov/pubmed/33926567 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-021-00511-5 |
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