| Molecules | Binding Affinity against 8F5V (Kcal/mol) | Binding Affinity against 8F2L (Kcal/mol) |
| 1 | −7.6 | −7.2 |
| 2 | −7.2 | −6.8 |
| 3 | −6.9 | −7.6 |
| 4 | −6.5 | −7 |
| 5 | −6.9 | −7.1 |
| 6 | −6.8 | −7.2 |
| 7 | −7.2 | −7.3 |
| 8 | −6.9 | −7.5 |
| 9 | −6.5 | −7.2 |
| 10 | −7.1 | −7 |
| 11 | −7.3 | −7 |
| 12 | −6.9 | −7 |
| 13 | −6.9 | −6.8 |
| 14 | −7.3 | −6.7 |
| 15 | −6.9 | −7.7 |
| 16 | −7.6 | −7.1 |
| 17 | −6.8 | −6.8 |
| 18 | −7 | −7 |
| 19 | −7.1 | −7.3 |
| 20 | −7.6 | −8.1 |
| 21 | −7.6 | −7.5 |
| 22 | −6.9 | −7.2 |
| 23 | −6.6 | −6.7 |
| 24 | −6.7 | −7 |
| 25 | −7.3 | −6.3 |
| 26 | −7.2 | −6.6 |
| 27 | −6.9 | −6.6 |
| 28 | −7 | −6.9 |
| 29 | −6.3 | −6.2 |
| 30 | −6.5 | −7.4 |
| 31 | −8.5 | −6.8 |
| 32 | −6.7 | −7.5 |
| 33 | −7.9 | −6.9 |
| 34 | −7.1 | −7.6 |
| 35 | −7.4 | −7.9 |
| 36 | −7.1 | −7.7 |
| 37 | −7.3 | −7.5 |
| 38 | −7 | −6.7 |
| 39 | −7.1 | −6.6 |
| 40 | −6.7 | −6.5 |
| 41 | −7.1 | −6.7 |
| 42 | −6.7 | −7 |
| Natural ligand | −6.6 | −4.1 |