Table 2 Ligand-based and structure-based, actual and predicted pIC 50 values of test set generated by CoMFA model along with their residuals
From: A combined 3D-QSAR and docking studies for the In-silicoprediction of HIV-protease inhibitors
Compounds | pIC50 | Ligand-based model | Structure-based model | ||
|---|---|---|---|---|---|
| Â | Â | Predicted | Residuals | Predicted | Residuals |
Comp 001 | 10 | 10.24 | 0.24 | 10.02 | -0.02 |
Comp 002 | 8.42 | 8.87 | 0.45 | 8.92 | -0.5 |
Comp 003 | 9.28 | 9.56 | 0.28 | 9.75 | -0.47 |
Comp 010 | 9.97 | 10.17 | 0.2 | 10.5 | -0.53 |
Comp 013 | 6.82 | 6.74 | -0.08 | 6.89 | -0.07 |
Comp 024 | 9.64 | 9.39 | -0.25 | 9.69 | -0.05 |
Comp 028 | 11.22 | 10.74 | -0.48 | 10.69 | 0.53 |
Comp 039 | 10.34 | 10.57 | 0.23 | 10.08 | 0.26 |
Comp 054 | 5.94 | 6.62 | 0.68 | 6.69 | -0.75 |
Comp 055 | 6.23 | 6.44 | 0.21 | 6.76 | -0.53 |
Comp 059 | 6.92 | 6.18 | -0.75 | 5.98 | 0.94 |
Comp 064 | 5.32 | 4.88 | -0.44 | 6.28 | -0.96 |
Comp 074 | 8.79 | 8.43 | -0.36 | 8.39 | 0.4 |
Comp 076 | 10.2 | 10.04 | -0.16 | 10.17 | 0.03 |
Comp 082 | 10.44 | 10.27 | -0.17 | 9.86 | 0.58 |
Comp 083 | 10.08 | 10.82 | 0.74 | 10.58 | -0.5 |
Comp 084 | 10 | 10.87 | 0.87 | 10.44 | -0.44 |
Comp 087 | 10.48 | 10.13 | -0.35 | 10.14 | 0.34 |
Comp 090 | 9.54 | 9.58 | 0.04 | 9.33 | 0.21 |
Comp 093 | 9.21 | 8.95 | -0.26 | 9.03 | 0.18 |
Comp 097 | 9.1 | 9.65 | 0.55 | 9.12 | -0.02 |
Comp 099 | 9.68 | 9.39 | -0.29 | 9.04 | 0.64 |
Comp 103 | 9.07 | 9.26 | 0.19 | 9.35 | -0.28 |
Comp 105 | 9.47 | 10.3 | 0.83 | 10.31 | -0.84 |