Table 3. Performance of various empirical scoring methods for ranking the menin–MLL inhibitors (results for the non-empirical E(10)EL,MTP + EDas model are provided for comparison).
| Scoring function | R a | N pred b |
| E (10) EL,MTP + EDas | –0.87 | 81.1 |
| LigScore1 | –0.81 | 75.2 |
| Jain | –0.80 | 77.8 |
| E binding (Discovery Studio 3.5) | –0.79 | 74.5 |
| PLP2 | –0.79 | 80.4 |
| PLP1 | –0.74 | 77.8 |
| PMF04 | –0.65 | 73.2 |
| Ludi2 | –0.62 | 72.6 |
| LigScore2 | –0.43 | 69.9 |
| Ludi1 | –0.40 | 58.8 |
| Ludi3 | –0.23 | 54.3 |
| PMF | +0.24 | 41.2 |
| Goldscore | –0.64 | 69.9 |
| ASP | –0.62 | 70.6 |
| Chemscore | –0.28 | 60.1 |
| Binding affinity (AutoDock Vina) | –0.67 | 73.2 |
aCorrelation coefficient between the calculated binding affinity estimate and the experimental inhibitory activity expressed as pIC50.
bPercentage of successful predictions [%].