Table 2. Total menin–inhibitor interaction energy a at the consecutive levels of theory.
| Inhibitor | E (10) EL,MTP | E (10) EL | E (10) | E SCF | E MP2 | E (10) EL,MTP + EDas |
| MI-2-2 | –26.0 | –48.1 | 20.3 | 2.2 | –37.6 | –100.2 |
| MI-859 | –25.0 | –48.8 | 22.9 | 5.4 | –35.3 | –98.0 |
| MI-319 | –25.6 | –47.0 | 19.5 | 2.6 | –35.5 | –97.7 |
| MI-2-3 | –26.1 | –47.4 | 19.6 | 2.7 | –35.7 | –99.2 |
| MI-836 | –25.9 | –49.6 | 20.4 | 2.8 | –37.8 | –96.8 |
| MI-2 | –23.3 | –45.9 | 21.9 | 3.4 | –36.8 | –94.7 |
| MI-273 | –22.1 | –49.3 | 31.9 | 14.5 | –28.0 | –101.8 |
| MI-20 | –21.6 | –44.1 | 23.9 | 5.7 | –35.7 | –95.5 |
| MI-2-4 | –19.9 | –48.3 | 33.4 | 17.2 | –26.8 | –92.3 |
| MI-326 | –26.2 | –47.2 | 17.9 | 1.1 | –36.7 | –97.4 |
| MI-19 | –22.1 | –44.1 | 22.8 | 5.0 | –34.8 | –92.3 |
| MI-333 | –26.8 | –48.2 | 17.9 | 1.0 | –36.9 | –97.4 |
| MI-12 | –25.7 | –43.9 | 11.7 | –3.5 | –34.6 | –80.9 |
| MI-16 | –19.3 | –41.7 | 22.4 | 6.4 | –30.3 | –80.9 |
| MI-4 | –23.4 | –41.6 | 14.0 | –1.0 | –32.4 | –78.5 |
| MI-10 | –20.9 | –41.7 | 23.3 | 7.0 | –30.9 | –88.4 |
| MI-11 | –20.9 | –41.0 | 21.0 | 5.2 | –30.8 | –86.0 |
| MI-6 | –19.3 | –41.0 | 22.1 | 6.2 | –30.2 | –80.5 |
| N pred b | 69.3 | 81.7 | 49.0 | 55.6 | 69.9 | 81.1 |
| R c | –0.63 | –0.87 | 0.17 | 0.03 | –0.55 | –0.87 |
| SE d | 2.1 | 1.6 | 5.2 | 5.1 | 2.9 | 3.9 |
aIn units of kcal mol–1.
bPercentage of successful predictions [%].
cCorrelation coefficient for the correlation of the energy obtained at a given level of theory and the experimental inhibitory activity expressed as pIC50.
dStandard error of estimate, in units of kcal mol–1.