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Journal of Cheminformatics
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Table 5 Example series of compounds which are all predicted to be toxic (Scripps percent inhibition FCFP_6 model score >0).
Predicting cytotoxicity from heterogeneous data sources with Bayesian learning
5.24 (moderate toxic)
Only one is truly toxic as defined by Guha and Schürer [
], but two still have a measurable pIC50. All of these were hits in the percent inhibition assay (min percent inhibition was 53% obtained for 664724).
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