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. 2022 Oct 25;62(22):5645–5665. doi: 10.1021/acs.jcim.2c00278

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