Table 2.
VLS performance of individual DOLPHIN models evaluated as the area under their ROC curves. Three to fourteen active type-II compounds per kinase were recognized in a set of 391 kinase ligands.
| ABL1 | AUC | BRAF1 | AUC |
|---|---|---|---|
| 2qohA | 0.95 | 2fb8B | 0.98 |
| 2qohB | 0.95 | 2fb8A | 0.97 |
| 2g2iA | 0.95 | ||
| 2g2iB | 0.94 | ||
| 2f4jA | 0.93 | LCK | AUC |
| 2hz4B | 0.91 | 2ofuA | 0.97 |
| 2gqgB | 0.91 | 3lckA | 0.97 |
| 2hz4A | 0.89 | 1qpcA | 0.96 |
| 2z60Ab | 0.88 | 1qpeA | 0.96 |
| 2gqgAa | 0.83 | 2of2A | 0.95 |
| 2v7aAb | 0.81 | 2of4A | 0.95 |
| 2hz4C | 0.73 | 1qpjA | 0.92 |
| 2v7aBb | 0.66 | 1qpdA | 0.92 |
| KIT | AUC | SRC | AUC |
|---|---|---|---|
| 1pkgBa | 0.96 | 2oiqBa | 0.96 |
| 1pkgAa | 0.92 | 2bdjAa | 0.96 |
| 1yi6Ba | 0.94 | ||
| MK14 | AUC | 1y57A | 0.93 |
| 1oz1A | 0.97 | 2bdfBa | 0.91 |
| 1oukA | 0.97 | 2bdfAa | 0.90 |
| 1ouyA | 0.95 | 1yi6A | 0.82 |
| 1m7qA | 0.95 | 1fmkAc | 0.77 |
| 2okrD | 0.94 | 2hwoAd | 0.73 |
| 2okrA | 0.93 | 1yomBd | 0.50 |
Narrow pocket
T315I imatinib-resistant mutation
Conserved salt bridge disrupted
Conserved salt bridge disordered.