Table 1.
The percentage of each substrate set with an experimentally observed SOM predicted in the top two rank-positions by the given methoda
| Isozyme | 1A2 | 2A6 | 2B6 | 2C19 | 2C8 | 2C9 | 2D6 | 2E1 | 3A4 | merged |
|---|---|---|---|---|---|---|---|---|---|---|
| Number of Substrates | 271 | 105 | 151 | 218 | 142 | 226 | 270 | 145 | 475 | 680 |
| RS-Predictor (TOP SCR)b | 82.3 | 85.7 | 76.8 | 86.2 | 83.8 | 84.1 | 83.7 | 80.7 | 82.1 | 86.0 |
| RS-Predictor (TOP QC SCR)b | 83.0 | 81.0 | 82.1 | 86.2 | 83.8 | 84.5 | 85.9 | 82.8 | 82.3 | 84.1 |
| RS-Predictor (TOP QC)b | 79.7 | 79.0 | 80.1 | 82.6 | 77.5 | 80.5 | 83.3 | 80.7 | 77.7 | 81.6 |
| SMARTCyp | 78.9 | 83.3 | 73.6 | 73.7 | 73.2 | 67.3 | 58.4 | 81.0 | 74.4 | 74.8 |
| StarDrop | — | — | — | — | — | 78.0 | 75.3 | — | 74.1 | — |
| Schrödinger | — | — | — | — | — | 72.1 | 68.1 | — | 76.4 | — |
|
| ||||||||||
| Random Model | 26.0 | 31.9 | 24.8 | 20.2 | 22.6 | 22.2 | 21.1 | 36.5 | 21.0 | 26.3 |
a
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.
b
Independent RS-Predictor models encode putative SOMs with different combinations of 148 topological descriptors (TOP), 392 quantum chemical descriptors (QC), and the SMARTCyp reactivity descriptor (SCR).
Cross-validated RS-Predictor results were obtained from predictions made using the Training schema described in Figure 1.