Table 4.
New chemicals predicted to have AR antagonist activity using the subset model A01010000000111.
| CASRN | Name | AUC (antagonist)a | CoMPARAb |
|---|---|---|---|
| 19044–88–3 | Oryzalin | 0.27 [0.15] | 000 |
| 119–90–4 | 3,3′-Dimethoxybenzidine | 0.24 [0.07] | 101 |
| 115–86–6 | Triphenyl phosphate | 0.09 [0.04] | 000 |
| 444610–91–7 | PharmaGSID_47315 | 0.08 [0.22] | 101 |
| 120–11–6 | 1-Benzyloxy-2-methoxy-4-(1-propenyl)benzene | 0.08 | 000 |
| 754–91–6 | Perfluorooctanesulfonamide | 0.05 | 000 |
a
Numbers are AUC (antagonist) values from the new subset model. Numbers in brackets are the corresponding values from the original full model of Kleinstreuer et al. Note that only a subset of the chemicals in the table were evaluated in that model.
b
The coding in this column indicates CoMPARA predicted activity in binding, agonist and antagonist modes.