Table 9. Statistical Results for All the Target Sets from the Merck Benchmark Using Single Snapshots Treated with Different Free Energy Protocols.
snapshot-cMD-MT-amber | snapshot-cMD-MT-garf | snapshot-CHMC-cMD-MT-amber | snapshot-CHMC-cMD-MT-garf | ||
---|---|---|---|---|---|
CDK8 | Pearson’s R | 0.448 | 0.552 | 0.391 | 0.452 |
RMSE (kcal/mol) | 1.269 | 1.201 | 1.487 | 1.242 | |
Kendall’s τ | 0.379 | 0.456 | 0.340 | 0.404 | |
c-MET | Pearson’s R | 0.715 | 0.724 | 0.719 | 0.757 |
RMSE (kcal/mol) | 1.685 | 1.962 | 1.845 | 1.379 | |
Kendall’s τ | 0.667 | 0.539 | 0.596 | 0.554 | |
Eg5 | Pearson’s R | 0.405 | 0.505 | 0.464 | 0.506 |
RMSE (kcal/mol) | 1.928 | 2.494 | 1.587 | 1.678 | |
Kendall’s τ | 0.072 | 0.169 | 0.207 | 0.220 | |
Eg5 with an alternative loop | Pearson’s R | 0.367 | 0.403 | 0.360 | 0.361 |
RMSE (kcal/mol) | 2.024 | 2.180 | 1.816 | 1.789 | |
Kendall’s τ | 0.121 | 0.183 | 0.113 | 0.118 | |
HIF-2α | Pearson’s R | 0.270 | 0.354 | 0.212 | 0.345 |
RMSE (kcal/mol) | 1.184 | 1.409 | 1.274 | 1.263 | |
Kendall’s τ | 0.196 | 0.270 | 0.140 | 0.295 | |
PFKFB3 | Pearson’s R | 0.414 | 0.596 | 0.395 | 0.637 |
RMSE (kcal/mol) | 1.176 | 1.624 | 1.054 | 1.249 | |
Kendall’s τ | 0.307 | 0.429 | 0.312 | 0.473 | |
SHP-2 | Pearson’s R | 0.150 | 0.357 | 0.056 | 0.334 |
RMSE (kcal/mol) | 1.379 | 1.607 | 1.467 | 1.462 | |
Kendall’s τ | 0.102 | 0.290 | 0.022 | 0.203 | |
SYK | Pearson’s R | 0.250 | 0.252 | 0.180 | 0.219 |
RMSE (kcal/mol) | 2.535 | 3.163 | 2.550 | 2.523 | |
Kendall’s τ | 0.156 | 0.122 | 0.072 | 0.057 | |
TNKS2 | Pearson’s R | 0.567 | 0.350 | 0.617 | 0.440 |
RMSE (kcal/mol) | 0.994 | 2.943 | 0.855 | 2.593 | |
Kendall’s τ | 0.335 | 0.167 | 0.372 | 0.227 | |
total | Pearson’s R | 0.509 | 0.470 | 0.537 | 0.512 |
RMSE (kcal/mol) | 1.626 | 2.171 | 1.628 | 1.765 | |
Kendall’s τ | 0.384 | 0.341 | 0.418 | 0.380 |