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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Udgivet i:J Cheminform
Main Authors: Morger, Andrea, Svensson, Fredrik, Arvidsson McShane, Staffan, Gauraha, Niharika, Norinder, Ulf, Spjuth, Ola, Volkamer, Andrea
Format: Artigo
Sprog:Inglês
Udgivet: Springer International Publishing 2021
Fag:
Research Article
Online adgang: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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