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. 2023 Jan 18;5:1051483. doi: 10.3389/ftox.2023.1051483

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Copyright © 2023 Boyce, Favela, Bonzo, Chao, Lizarraga, Moody, Owens, Patlewicz, Shah, Sobus, Thomas, Williams, Yau and Wambaugh.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Venn diagram displaying concordance between (A) all predicted metabolites and the in silico tools that generated the prediction, and (B) all metabolites reported in literature and in silico tools that generated those predictions. Numbers indicate how many metabolites match the conditions of each ellipse. For example, among the predicted metabolites in (A) there were 28 metabolites predicted by both TIMES (https://oasis-lmc.org) (Mekenyan et al., 2004), and QSAR Toolbox (https://qsartoolbox.org) (Dimitrov et al., 2016) but not by the other prediction methods. Among the metabolites reported in the literature in (B), only 8 of the 28 predicted by only TIMES and ToolBox were previously reported.