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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
   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