Dataset | SMILES-NGN | InChI-NGN | CoMFA | EVA | HQSAR | 2.5D | MK1 | MK2 |
---|---|---|---|---|---|---|---|---|
GPB | 0.79±0.23 | 0.48±2.90 | 0.42 | 0.49 | 0.58 | 0.04 | — | — |
ACE | 0.74±0.46 | 0.78±0.31 | 0.49 | 0.36 | 0.30 | 0.51 | 0.58 | 0.55 |
AChE | 0.68±0.80 | 0.60±0.78 | 0.47 | 0.28 | 0.37 | 0.16 | 0.50 | 0.48 |
Cox2 | 0.56±1.33 | 0.37±4.28 | 0.29 | 0.17 | 0.27 | 0.27 | — | — |
Therm | 0.47±2.72 | 0.52±1.59 | 0.54 | 0.36 | 0.53 | 0.07 | — | — |
BZR | −0.29±17.30 | 0.11±8.74 | 0.00 | 0.16 | 0.17 | 0.20 | 0.34 | 0.36 |
Thr | — | 0.70±0.72 | 0.63 | 0.11 | −0.25 | 0.28 | — | — |
DHFR | — | 0.66±0.94 | 0.59 | 0.57 | 0.63 | 0.49 | 0.64 | 0.65 |