Table 1. MM/GBSA-based binding energy rescoring calculations over MD simulations of computationally-predicted oleacein mimetics.
| Candidates ranked by MM/GBSA energy 4JT6 (mTOR) | MM/GBSA energy Crystallographic cavity / Best cavity | Candidates ranked by MM/GBSA energy 4WXX (DNMT) | MM/GBSA energy Crystallographic cavity / Best cavity |
| oleacein | -26.8226 / -36.9331 | oleacein | -30.567 / -36.5163 |
| CHEMBL1300434 | -38.7014 / -27.361 | CHEMBL1632504 | -38.2609 / -36.6319 |
| CHEMBL2143987 | -32.4070 / -40.3344 | CHEMBL2143987 | -36.4821 / -43.6863 |
| CHEMBL1545778 | -30.5493 / -25.0387 | CHEMBL2165395 | -33.4134 / -25.8227 |
| CHEMBL126593 | -29.2106 / -26.6329 | CHEMBL1300434 | -33.3421 / -33.9773 |
| CHEMBL1085246 | -27.4436 / -19.6725 | CHEMBL267516 | -32.8788 / -28.1508 |
| CHEMBL267516 | -27.3710 / -44.6454 | CHEMBL1180264 | -31.7196 / -32.3981 |
| CHEMBL45196 | -27.2624 / -17.1961 | CHEMBL357073 | -28.4676 / -27.0541 |
| CHEMBL1632504 | -25.7896 / -24.6272 | CHEMBL1440472 | -27.5899 / -29.3600 |
| CHEMBL357073 | -25.0102 / -33.5462 | CHEMBL1621113 | -26.6488 / -29.3269 |
| CHEMBL1366164 | -24.3303 / -17.8085 | CHEMBL1890048 | -26.0912 / -26.2952 |
| CHEMBL1642794 | -24.1435 / -19.439 | CHEMBL126593 | -25.7134 / -35.3592 |
| CHEMBL1621113 | -22.9663 / -21.0309 | CHEMBL45196 | -24.5175 / -32.1555 |
| CHEMBL1950046 | -20.2999 / -31.6794 | CHEMBL1950046 | -24.3167 / -21.7283 |
| CHEMBL2165395 | -19.8235 / -27.2639 | CHEMBL1079062 | -24.2025 / -24.4205 |
| CHEMBL1890048 | -19.6392 / -21.2089 | CHEMBL1545778 | -21.6215 / -22.9832 |
| CHEMBL2172394 | -18.4177 / -34.4392 | CHEMBL1085246 | -17.8140 / -21.8923 |
| CHEMBL1180264 | -18.2272 / -29.4140 | CHEMBL1642794 | -16.1264 / -20.6555 |
| CHEMBL1079062 | -17.4413 / -24.7585 | CHEMBL1366164 | -15.4957 / -19.6201 |
| CHEMBL1440472 | -16.6468 / -21.2853 | CHEMBL165714 | -12.1247 / -30.3770 |
| CHEMBL165714 | -16.1321 / -21.4634 | CHEMBL2172394 | -11.8887 / -31.0757 |