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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).

From: Predicting cytotoxicity from heterogeneous data sources with Bayesian learning

CID

663916

664633

664724

659940

pIC50

<4.40 (non-toxic)

5.24 (moderate toxic)

4.84 (non-toxic)

5.64 (toxic)

Score

36.80

28.77

41.14

42.45

  1. Only one is truly toxic as defined by Guha and Schürer [11], 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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Journal of Cheminformatics

ISSN: 1758-2946

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