Table 7 A summary of the performance on the DHFR dataset with results as reported by [1] compared to the InChI-NGN in this work. Missing MCC values in the table reflect missing information in the primary literature.
Design | Method | Q(%) | SE(%) | SP(%) | MCC |
|---|---|---|---|---|---|
40% Test Set | SIMCA | 75.5 | 74 | 71 | - |
| Â | RP | 65 | 57 | 73 | - |
| Â | SFGA | 68.5 | 71 | 66 | - |
| Â | InChI-NGN | 73.2 | 73.1 | 100.0 | 0.029 |
Leave-20%-Out | SIMCA | 63.5±9.5 | 57±10 | 70±9 | - |
|  | RP | 61±12 | 57±12 | 65±12 | - |
|  | SFGA | 64.5±10.5 | 65±11.0 | 64±10.0 | - |
|  | InChI-NGN | 74.8±1.63 | 70.3±2.44 | 77.5±1.72 | 0.471±0.035 |