|
Accuracy measure
|
47,123 Ligands
|
157 Ligands
|
197 Ligands (Ref.[18])
|
|---|
| |
Before clustering
|
After clustering
|
Before clustering
|
After clustering
| |
|---|
|
RMSD (Å)
|
0.39 (±0.24) / 0.30
|
0.57 (±0.36) / 0.50
|
0.40 (±0.26) / 0.33
|
0.65 (±0.31) / 0.61
|
0.67 / 0.51
|
|
ComboT
CT-opt
|
1.77 (±0.20) / 1.85
|
1.61 (±0.27) / 1.70
|
1.75 (±0.22) / 1.83
|
1.55 (±0.25) / 1.58
|
1.56 / 1.64
|
- Numbers before and after slash are the mean and median, respectively, and numbers in parentheses are the standard deviations. The 47,123-ligand set are all the PDB ligand molecules considered in the present study, and the 157-ligand set contains 157 high-quality ligand molecules selected from the 47,123 compounds. The 197-ligand set contains 197 high-quality ligand molecules from the study by Hawkins et al. [18].
