Table 2. Evaluation of the Ranking Power of Selected Scoring Functions Using a Set of PI4KIIIβ Inhibitors.
| ID | IC50 (nM) | GXLE | GBSA | X-score | D-score | PMF-score | G-score | ChemScore | Vina |
|---|---|---|---|---|---|---|---|---|---|
| a | 0.98 | –10.09 | –46.05 | 6.37 | –160.81 | –50.87 | –127.24 | –24.44 | –5.12 |
| b | 6.1 | –9.95 | –52.02 | 6.35 | –150.30 | –54.91 | –125.00 | –27.58 | –4.46 |
| c | 19 | –9.83 | –44.94 | 6.10 | –47.85 | 91.31 | –149.75 | –7.71 | –4.47 |
| d | 220 | –9.68 | –57.55 | 6.30 | –190.07 | –76.92 | –248.21 | –25.67 | –4.77 |
| e | 316 | –6.31 | –29.61 | 5.70 | –86.48 | –66.81 | –162.86 | –23.89 | –6.17 |
| f | 1250 | –3.80 | –20.36 | 5.00 | –83.48 | –31.16 | –125.92 | –12.76 | –2.87 |