Table 2. Experimental and Calculated pIC50 Values for the 46 Compounds Included in the External Validation Set (VS1).
| compound | experimental | QG + LJ | QE + R3 | log P | log P + HB |
|---|---|---|---|---|---|
| VS1_mol1 | 6.0 | 7.5 | 9.3 | 6.4 | 6.5 |
| VS1_mol2 | 6.3 | 7.6 | 8.0 | 6.4 | 6.3 |
| VS1_mol3 | 6.3 | 7.8 | 8.1 | 7.3 | 6.8 |
| VS1_mol4 | 6.8 | 7.8 | 8.5 | 7.3 | 7.1 |
| VS1_mol5 | 7.3 | 7.9 | 8.4 | 7.5 | 7.1 |
| VS1_mol6 | 6.7 | 7.9 | 8.0 | 6.8 | 6.8 |
| VS1_mol7 | 6.7 | 7.9 | 8.0 | 6.7 | 6.5 |
| VS1_mol8 | 6.5 | 7.9 | 8.0 | 6.5 | 6.4 |
| VS1_mol9 | 7.1 | 7.7 | 8.3 | 7.6 | 7.4 |
| VS1_mol10 | 6.6 | 7.5 | 7.2 | 6.2 | 6.31 |
| VS1_mol11 | 8.0 | 5.6 | 8.4 | 7.9 | 7.6 |
| VS1_mol12 | 8.2 | 3.0 | 6.0 | 7.8 | 8.2 |
| VS1_mol13 | 7.1 | 2.0 | 6.0 | 7.0 | 7.1 |
| VS1_mol14 | 7.1 | 2.2 | 5.9 | 7.1 | 7.5 |
| VS1_mol15 | 7.6 | 4.2 | 5.7 | 8.6 | 8.5 |
| VS1_mol16 | 8.4 | 6.2 | 7.3 | 7.7 | 7.4 |
| VS1_mol17 | 8.5 | 3.1 | 6.2 | 7.9 | 7.4 |
| VS1_mol18 | 8.0 | 3.7 | 3.6 | 8.7 | 8.3 |
| VS1_mol19 | 9.3 | 3.0 | 6.5 | 8.6 | 8.8 |
| VS1_mol20 | 9.3 | 3.8 | 7.1 | 9.3 | 9.3 |
| VS1_mol21 | 9.4 | 6.6 | 6.2 | 8.0 | 7.5 |
| VS1_mol22 | 9.4 | 6.6 | 6.4 | 8.4 | 7.9 |
| VS1_mol23 | 8.5 | 6.0 | 6.1 | 7.8 | 7.8 |
| VS1_mol24 | 8.5 | 6.5 | 6.3 | 7.5 | 7.8 |
| VS1_mol25 | 8.1 | 7.3 | 7.6 | 8.5 | 8.2 |
| VS1_mol26 | 8.1 | 6.8 | 7.9 | 8.3 | 7.9 |
| VS1_mol27 | 9.3 | 7.9 | 8.5 | 8.6 | 8.0 |
| VS1_mol28 | 8.2 | 7.8 | 8.2 | 7.6 | 7.5 |
| VS1_mol29 | 7.7 | 7.5 | 7.3 | 7.3 | 7.3 |
| VS1_mol30 | 8.5 | 8.7 | 9.4 | 8.2 | 7.8 |
| VS1_mol31 | 8.1 | 8.5 | 9.6 | 8.1 | 7.8 |
| VS1_mol32 | 7.7 | 6.8 | 6.8 | 7.4 | 7.9 |
| VS1_mol33 | 6.1 | 6.2 | 6.4 | 6.4 | 6.4 |
| VS1_mol34 | 6.0 | 6.1 | 6.3 | 6.3 | 6.4 |
| VS1_mol35 | 5.8 | 6.6 | 6.6 | 6.1 | 6.3 |
| VS1_mol36 | 7.3 | 7.1 | 7.0 | 7.7 | 6.9 |
| VS1_mol37 | 7.7 | –0.7 | 7.1 | 7.5 | 7.6 |
| VS1_mol38 | 7.5 | 7.8 | 7.7 | 6.5 | 6.4 |
| VS1_mol39 | 6.5 | 7.1 | 7.2 | 7.3 | 7.5 |
| VS1_mol40 | 8.3 | 7.9 | 8.0 | 6.8 | 7.5 |
| VS1_mol41 | 8.5 | 9.1 | 8.2 | 7.2 | 7.7 |
| VS1_mol42 | 8.1 | 8.8 | 8.2 | 7.4 | 7.8 |
| VS1_mol43 | 8.3 | 7.8 | 7.6 | 7.5 | 8.1 |
| VS1_mol44 | 8.2 | 7.5 | 7.5 | 7.6 | 7.8 |
| VS1_mol45 | 6.8 | 7.2 | 7.4 | 6.3 | 6.6 |
| VS1_mol46 | 7.9 | 7.4 | 7.5 | 6.4 | 6.9 |
| Regression Model y = mx + n | |||||
| m | –0.07 | –0.09 | 0.96 | 1.11 | |
| n | 8.1 | 8.3 | 0.5 | –0.5 | |
| r2 | 0.02 | 0.01 | 0.59 | 0.62 | |
| Regression Model y = cx | |||||
| c | 1.03 | 1.04 | |||
| r2 | 0.59 | 0.62 | |||