Table 5.
True positive rates (TPRs) for each Protein Data Bank (PDB) structure in the training phase expressed as percentages. Successful poses were those that satisfied the RMSD cutoff of 2.0 Å. The original TPRs were calculated with the PDB ligands, and the adjusted TPRs were calculated using the subset of ligands that matched the rosiglitazone-based pharmacophore model. The percent change was calculated as the difference between the original and adjusted TPRs divided by the original value
| PDB ID | Original TPR | Adjusted TPR | Percent change | PDB ID | Original TPR | Adjusted TPR | Percent change |
|---|---|---|---|---|---|---|---|
| 1FM6 | 7.29 | 10.64 | 45.90 | 2Q5P | 4.17 | 6.38 | 53.19 |
| 1FM9 | 12.50 | 17.02 | 36.17 | 2Q5S | 3.13 | 2.13 | -31.91 |
| 1K74 | 17.71 | 21.28 | 20.15 | 2Q6R | 4.17 | 2.13 | -48.94 |
| 1RDT | 18.75 | 21.28 | 13.48 | 2Q6S | 4.17 | 0.00 | -100.00 |
| 1WM0 | 10.42 | 2.13 | -79.57 | 2VSR | 12.50 | 14.89 | 19.15 |
| 1ZGY | 13.54 | 21.28 | 57.12 | 2VST | 4.17 | 6.38 | 53.19 |
| 2OM9 | 5.21 | 4.26 | -18.30 | 2VV0 | 11.46 | 12.77 | 11.41 |
| 2FVJ | 8.33 | 8.51 | 2.13 | 2VV1 | 8.33 | 8.51 | 2.13 |
| 2G0G | 9.38 | 17.02 | 81.56 | 2VV2 | 4.17 | 4.26 | 2.13 |
| 2G0H | 5.21 | 10.64 | 104.26 | 3B3K | 4.17 | 6.38 | 53.19 |
| 2HFP | 3.13 | 4.26 | 36.17 | 3CDP | 2.08 | 2.13 | 2.13 |
| 2I4J | 10.42 | 6.38 | -38.72 | 3CS8 | 7.29 | 2.13 | -70.82 |
| 2I4P | 10.42 | 6.38 | -38.72 | 3DZU | 4.17 | 0.00 | -100.00 |
| 2I4Z | 9.38 | 8.51 | -9.22 | 3DZY | 4.17 | 6.38 | 53.19 |
| 2P4Y | 5.21 | 4.26 | -18.30 | 3E00 | 6.25 | 10.64 | 70.21 |
| 2POB | 15.63 | 21.28 | 36.17 | 4PRG | 4.17 | 4.26 | 2.13 |
| 2PRG | 10.42 | 21.28 | 104.26 |