Table 2:
Settings used to process the 37 substances through the selected metabolism prediction tools
| Model (version) | Availability | Module/Species | Prediction Settings | Input | Output |
|---|---|---|---|---|---|
| BioTransformer (3.0) |
Free (http://biotransformer.ca ) |
Human | Cyp450: 2 steps Phase II: 1 step |
SDF | .csv |
| CTS (1.0) |
Free (https://qed.epacdx.net/cts/ ) |
Human Phase 1 Metabolism | Maximum number of generations: 3 | SDF | .csv (All) |
| Meteor (3.1.0, Nexus 2.2.2) |
Commercial (https://www.lhasalimited.org/ ) |
Mammal | Default | .mol | .xls |
| Toolbox (4.5) |
Free (https://qsartoolbox.org/ ) |
Rat (S9, in vitro), Rat (in vivo) |
Default | .txt | .csv |
| TIMES (2.30.1.11) |
Commercial (http://oasis-lmc.org ) |
Rat (S9, in vitro), Rat (in vivo) | Default | .txt | .txt |
| SyGMa (1.1.1) |
Free (https://sygma.readthedocs.io ) |
Human | Phase I: 2 steps Phase II: 1 step |
QSAR-ready SMILES | Python Data Structure |