Table 2. The enrichment data for gut hormone receptors.
Receptor | Template / Binding site / Model number | BEDROC(alpha = 20) | ROC | AUC | EF1% | EF5% | EF10% |
GLP1R | 5VEW—allosteric | ||||||
Model 1 | 0.589 | 0.94 | 0.94 | 29 | 14 | 7 | |
Model 2 | 0.559 | 0.98 | 0.97 | 38 | 10 | 8 | |
5VEW—orthosteric | |||||||
Model 1 | 0.423 | 0.93 | 0.92 | 0 | 12 | 6 | |
Model 2 | 0.330 | 0.93 | 0.92 | 9.6 | 6.1 | 5 | |
GIPR | 4L6R –orthosteric | ||||||
Model 1 | 0.773 | 0.94 | 0.93 | 50 | 18 | 8.9 | |
Model 2 | 0.668 | 0.95 | 0.95 | 40 | 14 | 7 | |
4L6R –allosteric | |||||||
Model 1 | 0.453 | 0.94 | 0.94 | 10 | 12 | 8.9 | |
Model 2 | 0.518 | 0.92 | 0.91 | 30 | 10 | 7 | |
GCGR | 5XEZ—orthosteric | ||||||
Model 1 | 0.741 | 0.91 | 0.91 | 43 | 16 | 8 | |
Model 2 | 0.440 | 0.89 | 0.89 | 11 | 10 | 6 | |
5XEZ—allosteric | |||||||
Model 1 | 0.441 | 0.90 | 0.89 | 0 | 12 | 8 | |
Model 2 | 0.419 | 0.89 | 0.88 | 11 | 10 | 7 | |
Results for corresponding X-ray structures | |||||||
Receptor | PDB id / Binding site | BEDROC(alpha = 20) | ROC | AUC | EF1% | EF5% | EF10% |
GLP1R | 5VEW—orthosteric | 0.441 | 0.90 | 0.90 | 9.6 | 10 | 7 |
5VEW—allosteric | 0.278 | 0.87 | 0.87 | 0 | 6.1 | 6 | |
GCGR | 5XEZ—orthosteric | 0.197 | 0.77 | 0.77 | 0 | 4 | 4 |
5XEZ—allosteric | 0.678 | 0.92 | 0.91 | 43 | 14 | 8 |