Table 1 Ligand-based and structure-based, actual and predicted pIC 50 values of training 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 | Structure-based | ||
|---|---|---|---|---|---|
| Â | Â | Predicted | Residuals | Predicted | Residuals |
Comp 004 | 6.62 | 6.51 | -0.11 | 6.71 | -0.09 |
Comp 005 | 6.77 | 7.06 | 0.29 | 7.31 | -0.54 |
Comp 006 | 7.38 | 6.78 | -0.6 | 6.94 | 0.44 |
Comp 007 | 10.08 | 10.37 | 0.29 | 10.09 | -0.01 |
Comp 008 | 9.77 | 9.7 | -0.07 | 9.83 | -0.06 |
Comp 009 | 10.15 | 10.13 | -0.02 | 9.95 | 0.20 |
Comp 011 | 6.72 | 6.45 | -0.27 | 6.64 | 0.09 |
Comp 012 | 6.8 | 7 | 0.2 | 7.23 | -0.43 |
Comp 014 | 9.59 | 10.08 | 0.49 | 9.63 | -0.04 |
Comp 015 | 11.4 | 10.63 | -0.77 | 10.32 | 1.09 |
Comp 016 | 9.08 | 9.26 | 0.18 | 9.23 | -0.15 |
Comp 017 | 9.74 | 9.95 | 0.21 | 10.05 | -0.31 |
Comp 018 | 10.1 | 10.4 | 0.3 | 10.19 | -0.09 |
Comp 019 | 10.8 | 10.44 | -0.36 | 10.73 | 0.08 |
Comp 020 | 7.53 | 7.92 | 0.38 | 7.82 | -0.29 |
Comp 021 | 6.78 | 7.19 | 0.41 | 7.33 | -0.55 |
Comp 022 | 9.1 | 9.2 | 0.1 | 9.19 | -0.09 |
Comp 023 | 10.18 | 10.07 | -0.12 | 9.95 | 0.23 |
Comp 025 | 9.46 | 9.82 | 0.36 | 9.82 | -0.36 |
Comp 026 | 10.07 | 9.86 | -0.21 | 10.36 | -0.29 |
Comp 027 | 9.42 | 9.73 | 0.31 | 9.59 | -0.17 |
Comp 029 | 10.38 | 10.17 | -0.21 | 10.55 | -0.16 |
Comp 030 | 10.14 | 10.6 | 0.46 | 10.68 | -0.54 |
Comp 031 | 10.8 | 10.62 | -0.18 | 10.73 | 0.07 |
Comp 032 | 12.1 | 11.345 | -0.75 | 11.037 | 1.06 |
Comp 033 | 10.49 | 10.78 | 0.29 | 10.89 | -0.40 |
Comp 034 | 11.22 | 11.23 | 0.01 | 11.08 | 0.14 |
Comp 035 | 9.63 | 9.47 | -0.17 | 9.41 | 0.22 |
Comp 036 | 10.72 | 10.68 | -0.04 | 10.17 | 0.55 |
Comp 037 | 9.93 | 9.54 | -0.39 | 9.78 | 0.15 |
Comp 038 | 7.48 | 7.21 | -0.27 | 7.02 | 0.46 |
Comp 040 | 5.97 | 6.36 | 0.39 | 6.44 | -0.47 |
Comp 041 | 9.41 | 9.46 | 0.05 | 9.32 | 0.09 |
Comp 042 | 7.28 | 6.46 | -0.82 | 6.51 | 0.77 |
Comp 043 | 4.88 | 5.526 | 0.65 | 5.396 | -0.52 |
Comp 044 | 9.77 | 9.208 | -0.56 | 9.026 | 0.74 |
Comp 045 | 6.21 | 6.219 | 0.01 | 6.21 | 0 |
Comp 046 | 4.58 | 5.291 | 0.71 | 5.097 | -0.52 |
Comp 047 | 5.63 | 6.211 | 0.58 | 6.33 | -0.7 |
Comp 048 | 6.29 | 6.138 | -0.15 | 6.334 | -0.04 |
Comp 049 | 10.03 | 10.297 | 0.27 | 10.11 | -0.08 |
Comp 050 | 7.39 | 6.763 | -0.63 | 6.65 | 0.74 |
Comp 051 | 10.48 | 10.46 | -0.02 | 10.28 | 0.2 |
Comp 052 | 7.3 | 6.22 | -1.08 | 6.42 | 0.88 |
Comp 053 | 9.42 | 10.15 | 0.73 | 10.1 | -0.68 |
Comp 056 | 7.62 | 6.93 | -0.69 | 6.78 | 0.84 |
Comp 057 | 7.24 | 7.26 | 0.02 | 6.97 | 0.27 |
Comp 058 | 5.93 | 6.59 | 0.66 | 6.73 | -0.80 |
Comp 060 | 6.27 | 6.57 | 0.3 | 6.45 | -0.18 |
Comp 061 | 4.84 | 4.35 | -0.49 | 4.44 | 0.40 |
Comp 063 | 4.91 | 4.58 | -0.33 | 4.31 | 0.60 |
Comp 066 | 5.69 | 6.39 | 0.7 | 6.34 | -0.65 |
Comp 069 | 4.87 | 5.65 | 0.78 | 5.59 | -0.72 |
Comp 070 | 6.59 | 6.05 | -0.54 | 6.05 | 0.54 |
Comp 071 | 9.62 | 9.56 | -0.07 | 9.33 | 0.29 |
Comp 072 | 9.92 | 10.03 | 0.11 | 10.23 | -0.30 |
Comp 073 | 8.38 | 8.32 | -0.06 | 8.28 | 0.10 |
Comp 075 | 10.21 | 10.09 | -0.12 | 9.75 | 0.46 |
Comp 077 | 9.85 | 9.94 | 0.09 | 10.04 | -0.19 |
Comp 078 | 10.57 | 10 | -0.57 | 9.89 | 0.68 |
Comp 079 | 8.84 | 9.33 | 0.49 | 9.38 | -0.54 |
Comp 080 | 9.51 | 9.26 | -0.25 | 9.44 | 0.07 |
Comp 081 | 9.93 | 10.21 | 0.28 | 10 | -0.07 |
Comp 085 | 10.42 | 10.41 | -0.01 | 10.47 | -0.05 |
Comp 086 | 10.85 | 10.1 | -0.75 | 10.16 | 0.69 |
Comp 088 | 10.24 | 10.59 | 0.35 | 11.04 | -0.80 |
Comp 089 | 8.73 | 9.53 | 0.8 | 9.47 | -0.74 |
Comp 091 | 8.61 | 8.74 | 0.13 | 9.19 | -0.58 |
Comp 092 | 9.09 | 8.79 | -0.3 | 9.04 | 0.05 |
Comp 094 | 10.2 | 9.41 | -0.79 | 9.94 | 0.26 |
Comp 095 | 9.76 | 9.76 | 0 | 9.75 | 0.01 |
Comp 096 | 9.94 | 9.82 | -0.12 | 9.61 | 0.33 |
Comp 098 | 9.68 | 9.54 | -0.14 | 9.18 | 0.50 |
Comp 100 | 9.88 | 9.7 | -0.18 | 9.78 | 0.10 |
Comp 101 | 9.43 | 9.93 | 0.5 | 10.06 | -0.63 |
Comp 102 | 9.87 | 9.98 | 0.11 | 9.92 | -0.05 |
Comp 104 | 9.15 | 9.2 | 0.05 | 9.65 | -0.50 |
Comp 106 | 10.17 | 10.35 | 0.18 | 10.18 | 0.00 |