Table 1 RMSD values (in Å) between the best docking poses of ligands and the conformations in co-crystal structures for all retrieved actives ligands
NO. | Ligand | MW | RMSD values (Å) | |
|---|---|---|---|---|
LibDock | CDOCKER | |||
1 | 1RW8 | 293.338 | 0.2397 | 1.5416 |
2 | 1PY5 | 272.304 | 1.1255 | 1.1468 |
3 | 1VJY | 287.319 | 0.2443 | 0.3263 |
4 | 2WOU | 369.418 | 2.0171 | 0.3847 |
5 | 2WOT | 458.509 | 0.5475 | 0.2087 |
6 | 2X7O | 494.627 | 0.9240 | 0.6066 |
7 | 3GXL | 352.392 | 0.3867 | 0.4265 |
8 | 3FAA | 362.36 | 5.6841 | 1.5150 |
9 | 3HMM | 313.356 | 0.2322 | 0.1976 |
10 | 3KCF | 360.409 | 0.6144 | 0.2904 |
11 | 3TZM | 390.435 | 4.9755 | 4.8933 |
12 | 4X2F | 253.259 | 5.7255 | 0.4702 |
13 | 4X2G | 253.259 | 5.2960 | 1.1824 |
14 | 4X2J | 253.259 | 6.2834 | 0.3497 |
15 | 5E8W | 466.531 | 0.7055 | 1.2770 |
16 | 5E8Z | 420.464 | 8.5303 | 1.1120 |
17 | 5FRI | 332.742 | 4.9761 | 0.3629 |
18 | 5QIK | 365.361 | 0.9489 | 0.2173 |
19 | 5QIL | 359.381 | 0.9670 | 0.2635 |
20 | 5QIM | 359.381 | 6.9569 | 0.7050 |
21 | 5USQ | 438.928 | 1.8278 | 1.9753 |
22 | 6B8Y | 374.295 | 0.2779 | 0.2861 |
Success rate | 59% | 95% | ||