Table 4. Summary Table of the Benchmarka.
methodology | Prime | MM | MOE | MD | Moloc | conformator | ETKDG | MMFF94s | UFF | CCDC |
---|---|---|---|---|---|---|---|---|---|---|
RMSDheavy atoms (Å) | 0.878 | 0.655 | 0.765 | 1.052 | 1.910 | 1.990 | 2.165 | 1.793 | 2.083 | 2.067 |
RMSDbackbone (Å) | 0.396 | 0.383 | 0.417 | 0.562 | 0.652 | 0.801 | 0.743 | 0.668 | 0.766 | 0.476 |
number of conformations | 972 | 300 | 76 | 1000 | 67 | 338 | 1000 | 998 | 535 | 8 |
TF | 707 | 100 | 48 | 59 | 67 | 338 | 1000 | 998 | 535 | 8 |
span RoG (Å) | 1.02 | 0.93 | 0.74 | 0.85 | 0.86 | 0.87 | 0.82 | 1.13 | 1.08 | 0.15 |
exhaustiveness | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 | 0.91 | 1.00 | 0.95 | 0.95 | 1.00 |
SE | 0.76 | 0.33 | 0.63 | 0.06 | 1.00 | 0.66 | 1.00 | 0.95 | 0.95 | 0.75 |
speed | 9.8 min | 3.9 h | 31.1 min | 3.1 d | 38.9 min | 17.9 h | 35.1 s | 1.3 min | 17.6 s | 2.6 s |
Data are medians.