Research Article

Receptor Guided 3D-QSAR: A Useful Approach for Designing of IGF-1R Inhibitors

Table 4

Experimental and predicted activities with their residuals by CoMFA and CoMSIA analyses of the training set.

n.CoMFACoMSIA
ExperimentalPredictedPredicted
pIC50pIC50ResidualpIC50Residual

15.7065.5530.1535.6460.060
26.2866.296 0.0106.1720.114
35.8705.948 0.0785.7810.089
45.4805.888 0.4085.814 0.334
65.9795.3650.6145.4210.558
95.2025.275 0.0735.0740.128
105.9636.200 0.2376.199 0.236
116.2186.1910.0276.1350.083
126.6506.2760.3746.3300.320
136.2926.0650.2275.8490.443
145.9105.8700.0405.8420.068
156.4656.487 0.0226.3630.102
165.6745.927 0.2535.787 0.113
185.4845.4730.0115.589 0.105
195.2385.1020.1365.579 0.341
205.5505.615 0.0655.625 0.075
216.0476.0150.0326.226 0.179
225.3495.544 0.1955.754 0.405
246.6686.5710.0976.4740.194
255.8706.034 0.1645.8320.038
265.7775.929 0.1526.416 0.639
276.6066.5860.026.4980.108
285.9795.981 0.0025.6760.303
295.4555.471 0.0165.562 0.107
305.4215.473 0.0525.604 0.183
326.6566.3660.2906.2970.359
336.1116.366 0.2556.297 0.186
355.7405.7060.0346.068 0.328
375.8865.934 0.0485.8640.022
385.8575.8280.0295.7630.094
396.9246.8260.0986.7850.139
406.6426.826 0.1846.785 0.143
416.9397.009 0.0706.951 0.012
427.0927.0320.0606.9160.176
436.9877.012 0.0257.008 0.021
467.0516.9500.1017.130 0.079
477.2227.325 0.1037.1260.096
486.7806.7630.0176.881 0.101
506.8306.7760.0546.842 0.012
516.6586.6480.0106.806 0.148
526.5776.5470.0306.4290.148
536.2796.328 0.0496.298 0.019
546.2566.328 0.0726.298 0.042