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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

From: Docking-based virtual screening of TβR1 inhibitors: evaluation of pose prediction and scoring functions

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%
  1. Ligands were named with the PDB ID; MW, molecular weight; docking results with RMSD ≤ 2.0 Å are considered successful, and docking results with RMSD > 2.0 Å are considered to be failed