Table 1.
Different components of docking scores obtained from the Glide-XP-docking scheme
| Lead molecule | Molecular weight | G-scorea | Glide-lipob | Glide-hbondc | Glide-evdwd |
|---|---|---|---|---|---|
|
Ligand1 (HMDB0132640) |
568.657 | − 14.060 | − 4.160 | 0.000 | − 39.543 |
| Ligand2 (HMDB0030665) | 622.706 | − 12.399 | − 2.859 | − 0.339 | − 61.108 |
| Ligand3 (HMDB0128347) | 573.59 | − 12.151 | − 2.359 | − 0.800 | − 48.830 |
| Ligand4 (HMDB0134117) | 598.64 | − 11.724 | − 2.228 | − 0.769 | − 36.536 |
| Ligand5 (HMDB0125819) | 424.444 | − 11.534 | − 3.702 | − 0.160 | − 47.989 |
| Ligand6 (HMDB0127868) | 492.564 | − 11.134 | − 2.904 | − 0.887 | − 29.007 |
| Ligand7 (HMDB0134119) | 598.64 | − 11.119 | − 3.060 | − 0.430 | − 40.603 |
| Ligand8 (HMDB0125821) | 394.418 | − 11.051 | − 3.369 | − 0.480 | − 44.484 |
aGlide score (kcal/mol)
bLipophilic term derived from hydrophobic grid potential
cHydrogen bonding term in GlideScore
dVan der Waals energy