This study compares the accuracy of (Q)SAR/read-across predictions with the experimental variability of chronic lowest-observed-adverse-effect levels (LOAELs) from in vivo experiments. We could demonstrate that predictions of the lazy structure-activity relationships (lazar) algorithm within the applicability domain of the training data have the same variability as the experimental training data. Predictions with a lower similarity threshold (i.e., a larger distance from the applicability domain) are also significantly better than random guessing, but the errors to be expected are higher and a manual inspection of prediction results is highly recommended.
CITATION STYLE
Helma, C., Vorgrimmler, D., Gebele, D., Gütlein, M., Engeli, B., Zarn, J., … Lo Piparo, E. (2018). Modeling chronic toxicity: A comparison of experimental variability with (Q)SAR/read-across predictions. Frontiers in Pharmacology, 9(APR). https://doi.org/10.3389/fphar.2018.00413
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