Table 10. Number of Hits of Functional Groups in the Inactive and Active Compounds of the Data Sets.
| SMARTS
hits for the functional groups (inactive:active compounds)a |
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| end point | primary aromatic amine | organometallic compounds | phenol | sulfenic derivative | diarylthioether | enol | enamine | thiourea | vinylogous acid | phosphoric acid derivative |
| TPO | 20:40 | – | 48:95 | 6:15 | – | 1:6 | – | 1:8 | 10:20 | 13:27 |
| TR | – | 7:27 | – | – | 9:49 | – | 7:20 | – | – | – |
a
Only values with ratios (active/inactive compounds) >1.7 and with at least 6 hits in the active compounds are shown.