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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
   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