Table 2.
Summary of docking results and pharmacokinetic information of the top 14 ZINC candidates.
| Molecule | Docking score (kcal/mol) | # Stars |
|---|---|---|
| ZINC000014651456 | − 13.5 | 0 |
| ZINC000257306096 | − 12.9 | 0 |
| ZINC000238950253 | − 12.8 | 0 |
| ZINC000299798705 | − 12.7 | 0 |
| ZINC000067790716 | − 12.4 | 0 |
| ZINC000089920955 | − 11.9 | 0 |
| ZINC000097971592 | − 11.8 | 1 |
| ZINC000065742965 | − 11.7 | 0 |
| ZINC000016040970 | − 11.6 | 0 |
| ZINC000408592119 | − 11.6 | 0 |
| ZINC000237948681 | − 11.5 | 0 |
| ZINC000069492350 | − 11.4 | 0 |
| ZINC000002146610 | − 11.2 | 0 |
| ZINC000084651559 | − 11.2 | 0 |
Docking score is empirically calculated in kcal/mol from rigid receptor GlideHTVS protocols which help define compounds with good binding affinity. The scoring function is comprised of lipophilic, hydrogen bonding, hydrophobic terms as well as a rotable bond penalty. The #stars is a parameter defined by QikProp module and scores compounds based on their similarity to known medicines.