Table 1.
GoldScores for the PXR cocrystallized ligands and their corresponding cutoff scores used for classification of a sample data set and all ToxCast compounds using GoldScore and 2D similarity-weighted hybrid score.
| PXR structure (PDB code) | Cocrystallized ligand |
Cutoff score for sample data set |
Cutoff score for ToxCast data set |
|||
|---|---|---|---|---|---|---|
| PDB code | GoldScore | GoldScore | Hybrid score | GoldScore | Hybrid score | |
| 1M13 | HYF | 82.06 | 66 | 15 | 51 | 13 |
| 1NRL | SRL | 48.31 | 39 | 15 | 46 | 14 |
| 1SKX | RFP | 65.44 | 52 | 15 | 48 | 15 |
| 2O9I | 444 | 48.69 | 39 | 15 | 46 | 13 |
| 2QNV | CDZ | 55.19 | 44 | 15 | 44 | 11 |