From: A combined 3D-QSAR and docking studies for the In-silicoprediction of HIV-protease inhibitors
Charges | Model | GS | q2 | SEP | C | r2 | SEE | F |
|
---|---|---|---|---|---|---|---|---|---|
Ligand-Based Method | |||||||||
Gasteiger Huckel | First | 0.5 | 0.77 | 0.9 | 6 | 0.93 | 0.45 | 171.85 | 0.91 |
 | 1 | 0.77 | 0.9 | 6 | 0.93 | 0.47 | 173.31 | 0.91 | |
 | 1.5 | 0.74 | 0.95 | 6 | 0.95 | 0.49 | 179.4 | 0.91 | |
 | 2 | 0.73 | 0.92 | 5 | 0.92 | 0.5 | 181.12 | 0.91 | |
Best | 2 | 0.71 | 1.03 | 6 | 0.94 | 0.44 | 212.63 | 0.96 | |
AM1BCC | First | 0.5 | 0.65 | 1.12 | 6 | 0.9 | 0.56 | 117.99 | 0.87 |
 | 1 | 0.64 | 1.13 | 6 | 0.9 | 0.56 | 118.9 | 0.88 | |
 | 1.5 | 0.64 | 0.96 | 6 | 0.94 | 0.57 | 116.85 | 0.88 | |
 | 2 | 0.74 | 1.01 | 6 | 0.93 | 0.42 | 217.07 | 0.9 | |
Best | 2 | 0.72 | 0.94 | 6 | 0.92 | 0.49 | 173.85 | 0.9 | |
MMFF94 | First | 0.5 | 0.74 | 0.94 | 5 | 0.92 | 0.51 | 175.71 | 0.92 |
 | 1 | 0.74 | 0.95 | 5 | 0.92 | 0.51 | 176.35 | 0.91 | |
 | 1.5 | 0.72 | 0.98 | 5 | 0.92 | 0.51 | 172.22 | 0.91 | |
 | 2 | 0.78 | 0.88 | 5 | 0.95 | 0.39 | 263.64 | 0.93 | |
Best | 2 | 0.74 | 0.99 | 6 | 0.95 | 0.42 | 240.75 | 0.96 | |
Structure-Based Method | |||||||||
MMFF94 | Best | 2 | 0.682 | 1.09 | 6 | 0.93 | 0.48 | 178.46 | 0.93 |