Toxicokinetic-Informed Evidential Learning for Applicability-Domain-Aware QSAR/QSPR Prediction of Environmental Contaminant Toxicity

Quantitative structure–activity relationship and quantitative structure–property relationship (QSAR/QSPR)-based molecular toxicity prediction provides an in silico strategy for prioritizing environmental contaminants when longer-duration bioassay data are sparse. However, many Simplified Molecular-I...

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Hlavní autoři:	Xiankun Huang, Junkai Zheng, Zhihong Zheng, Wenhao Xu
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	MDPI AG 2026-06-01
Edice:	Molecules
Témata:	QSAR/QSPR applicability domain acute-to-chronic extrapolation toxicokinetic modeling uncertainty quantification
On-line přístup:	https://www.mdpi.com/1420-3049/31/13/2203
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