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Modelling the Tox21 10 K chemical profiles for in vivo toxicity prediction and mechanism characterization
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Modelling the Tox21 10 K chemical profiles for in vivo toxicity prediction and mechanism characterization
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Journal Article
Modelling the Tox21 10 K chemical profiles for in vivo toxicity prediction and mechanism characterization
2016
Overview
Target-specific, mechanism-oriented
in vitro
assays post a promising alternative to traditional animal toxicology studies. Here we report the first comprehensive analysis of the Tox21 effort, a large-scale
in vitro
toxicity screening of chemicals. We test ∼10,000 chemicals in triplicates at 15 concentrations against a panel of nuclear receptor and stress response pathway assays, producing more than 50 million data points. Compound clustering by structure similarity and activity profile similarity across the assays reveals structure–activity relationships that are useful for the generation of mechanistic hypotheses. We apply structural information and activity data to build predictive models for 72
in vivo
toxicity end points using a cluster-based approach. Models based on
in vitro
assay data perform better in predicting human toxicity end points than animal toxicity, while a combination of structural and activity data results in better models than using structure or activity data alone. Our results suggest that
in vitro
activity profiles can be applied as signatures of compound mechanism of toxicity and used in prioritization for more in-depth toxicological testing.
Large-scale
in vitro
assays may reduce the number of toxicological tests carried out in animals. Here, Huang
et al
. report a large dataset containing results of
in vitro
tests of approximately 10,000 chemicals, and use these data to create models that can potentially predict toxicity in humans.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
