Table 2.
Isozyme Substrate Set | 2C9 Cal. | 2C9 Ext. | 2D6 Cal. | 2D6 Ext. | 3A4 Cal. | 3A4 Ext. |
---|---|---|---|---|---|---|
Number of Substrates | 98 | 128 | 134 | 136 | 321 | 154 |
RS-Predictor (TOP SCR) | 84.7 | 80.5 | 85.8 | 79.4 | 81.9 | 79.2 |
RS-Predictor (TOP QC SCR) | 81.6 | 79.7 | 86.6 | 78.7 | 85.7 | 72.7 |
RS-Predictor (TOP QC) | 78.6 | 78.9 | 84.3 | 77.2 | 81.0 | 68.8 |
SMARTCyp | 67.7 | 66.9 | 48.5 | 68.1 | 73.1 | 77.2 |
StarDrop | 77.4 | 78.4 | 81.5 | 69.2 | 77.5 | 66.9 |
Schrödinger | 69.6 | 74.0 | 66.2 | 70.1 | 80.2 | 68.2 |
| ||||||
Schrödinger (3A4 Model) | 73.5 | 71.9 | 58.5 | 68.1 | 80.2 | 68.2 |
Merckd (Sheridan et al.) | 72.4 | — | 71.9 | — | 77.4 | — |
MetaSited (2.7.5) | 68.8 | — | 65.4 | — | 61.8 | — |
| ||||||
Random Model | 22.5 | 22.0 | 20.2 | 22.0 | 19.4 | 24.5 |
Avg. # Observed SOMs | 1.9 | 1.6 | 1.6 | 1.6 | 1.8 | 2.0 |
Avg. # Potential SOMs | 17.0 | 16.5 | 17.3 | 16.5 | 21.3 | 17.5 |
Cross-validated RS-Predictor results for the Calibration sets were obtained from predictions made using the Training schema described in Figure 1.
Blind RS-Predictor results for the External sets were obtained from predictions made using the Prediction schema described in Figure 1.
For each CYP, the optimal model is shown in bold, as are all other models found not to be statistically different using Fisher’s exact test of independence.
Since Merck and MetaSite models are not made public, results for these methods could not be obtained for the External sets.