Table 2.
The experimental and predicted activities of 33 training set compounds calculated on the basis of the 3D QSAR-derived Hypo1 model.
| BindingDB Code | Experimental IC50 nM | Predicted IC50 nM | Error | Experimental Scale ‡ | Predicted Scale ‡ | 3D-QSAR Fit Value |
|---|---|---|---|---|---|---|
| BDBM3297 | 0.1 | 0.4 | 4.00 | +++ | +++ | 6.79 |
| BDBM3520 | 0.3 | 0.4 | 1.33 | +++ | +++ | 6.77 |
| BDBM3522 | 0.4 | 0.4 | 1.00 | +++ | +++ | 6.80 |
| BDBM3583 | 0.4 | 0.7 | 1.75 | +++ | +++ | 6.58 |
| BDBM3294 | 0.8 | 2.2 | 2.75 | +++ | +++ | 6.07 |
| BDBM3519 | 2.0 | 9.3 | 4.65 | +++ | +++ | 5.45 |
| BDBM3780 | 2.7 | 3.5 | 1.30 | +++ | +++ | 5.87 |
| BDBM3546 | 3.8 | 2.4 | −1.58 | +++ | +++ | 6.04 |
| BDBM3535 | 4.0 | 2.0 | −2.00 | +++ | +++ | 6.12 |
| BDBM3538 | 4.7 | 0.4 | −11.75 | +++ | +++ | 6.79 |
| BDBM3767 | 9.4 | 20.4 | 2.17 | +++ | +++ | 5.11 |
| BDBM3781 | 20.0 | 66.0 | 3.30 | +++ | +++ | 4.60 |
| BDBM3263 | 23.0 | 75.1 | 3.27 | +++ | +++ | 4.54 |
| BDBM3264 | 27.0 | 72.8 | 2.70 | +++ | +++ | 4.55 |
| BDBM3753 | 31.0 | 55.5 | 1.79 | +++ | +++ | 4.67 |
| BDBM3508 | 55.0 | 73.2 | 1.33 | +++ | +++ | 4.55 |
| BDBM3503 | 56.0 | 164.8 | 2.94 | +++ | ++ | 4.20 |
| BDBM3283 | 58.0 | 81.6 | 1.41 | +++ | +++ | 4.50 |
| BDBM3763 | 58.0 | 209.8 | 3.62 | +++ | ++ | 4.09 |
| BDBM3744 | 72.0 | 63.6 | −1.13 | +++ | +++ | 4.61 |
| BDBM3265 | 80.0 | 72.0 | −1.11 | +++ | +++ | 4.56 |
| BDBM3536 | 84.0 | 70.5 | −1.19 | +++ | +++ | 4.57 |
| BDBM3518 | 100.0 | 16.8 | −5.95 | ++ | +++ | 5.19 |
| BDBM3516 | 120.0 | 79.8 | −1.50 | ++ | +++ | 4.51 |
| BDBM3745 | 132.0 | 85.6 | −1.54 | ++ | +++ | 4.48 |
| BDBM3292 | 139.0 | 90.7 | −1.53 | ++ | +++ | 4.46 |
| BDBM3757 | 147.0 | 57.4 | −2.56 | ++ | +++ | 4.66 |
| BDBM3752 | 264.0 | 188.8 | −1.40 | ++ | ++ | 4.14 |
| BDBM3256 | 320.0 | 106.8 | −3.00 | ++ | ++ | 4.39 |
| BDBM3259 | 344.0 | 202.1 | −1.70 | ++ | ++ | 4.11 |
| BDBM3295 | 348.0 | 69.2 | −5.03 | ++ | +++ | 4.58 |
| BDBM3510 | 770.0 | 228.5 | −3.37 | ++ | ++ | 4.06 |
| BDBM3269 | 5500.0 | 3769.7 | −1.46 | + | + | 2.84 |
Error: The difference between true and estimated activity. A predicted half maximum inhibitory concentration IC50 that is higher than the experimental IC50 is indicated by the “+” sign; in contrast, a predicted IC50 that is lower than the experimental IC50 is indicated by the “−” sign. A value of 1 indicates that the predicted IC50 is equal to the experimental IC50. ‡ Activity scale: +++, highly active (IC50 < 100 nM); ++, moderately active (100 nM ≤ IC50 < 1000 nM); +, nominally active or inactive (IC50 ≥ 1000 nM). 3D-QSAR fit value: The fit value indicates the extent to which the features of the 3D QSAR Hypo1 model overlap the chemical features of the training set molecule.