Table 4.
Performance of four scoring functions in combination with KGS2 in the molecular docking test
| Scoring scheme | Squared correlation coefficient (R 2) between experimental and computed binding data | |||
|---|---|---|---|---|
| HIV-1 protease (N = 12) |
Carbonic anhydrase 2 (N = 15) |
Beta-secretase 1 (N = 14) |
Checkpoint kinase 1 (N = 15) |
|
| X-Score | 0.000 | 0.194 | 0.055 | 0.005 |
| X-Score + KGS2 | 0.012 | 0.195 | 0.028 | 0.149 |
| ChemPLP | 0.244 | 0.004 | 0.058 | 0.077 |
| ChemPLP + KGS2 | 0.364 | 0.041 | 0.000 | 0.239 |
| ASP | 0.162 | 0.054 | 0.016 | 0.120 |
| ASP + KGS2 | 0.168 | 0.123 | 0.000 | 0.246 |
| GoldScore | 0.086 | 0.086 | 0.019 | 0.023 |
| GoldScore + KGS2 | 0.238 | 0.092 | 0.082 | 0.216 |