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The models were also external validated using four compounds (test set) not included in the model generation process.
Of the PFCs tested, four (perfluorohexane sulfonic acid (PFHS or C6s), PFOA (C8), PFOS (C8s), perfluorononanoic acid (PFNA or C9) were detectable in almost all (> 97%) samples; for these compounds, test results reported as less than the limit of detection (LOD) were substituted with 0.25 ng/mL (50% of the lower LOD of 0.5 ng/mL).
Similar(58)
SMILES strings for compounds tested in this manuscript (Figure 11).
Twenty-seven hits were found from 88 compounds tested.
Compounds tested include aromatic hydrocarbons, heavy metals, and organophosphates.
Out of the 30 compounds tested, compound 19a, 19b, 25a, 25b exhibited significant anti-inflammatory activity.
Amongst all compounds tested, [68Ga]HBED-CC-Ahx-KuE was the most hydrophilic compound.
Other compounds tested displayed three to fourfold lower activity against the two cell lines tested.
Among the compounds tested, all compounds showed higher activity against C. albicans than fluconazole in vitro.
A range of compounds tested in an in vitro toxicity/safety assay.
The MUTAG dataset contains 188 aromatic and heteroaromatic nitro compounds tested for mutagenicity [30].
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