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. Author manuscript; available in PMC: 2013 Dec 17.
Published in final edited form as: Bioorg Med Chem. 2011 Mar 1;19(6):10.1016/j.bmc.2011.01.047. doi: 10.1016/j.bmc.2011.01.047

Table 9.

Residuals of the test set predictions given by CoMFA and CoMSIA models

Comp. Actual ST pIC50 Residuals
CoMFA CoMSIA
32 4.39 −0.41 −0.28
37 4.82 0.35 0.30
41 4.12 −1.00 −0.32
42 5.04 0.25 0.35
45 4.74 0.14 0.37
50 4.79 0.09 0.09
53 4.49 −0.10 0.22
54 4.74 0.19 0.05
59 4.67 0.11 0.56
61 4.82 0.76 0.40