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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 7.

PLS Statistics of CoMFA and CoMSIA 3D QSAR

PLS statistics CoMFA CoMSIA
q2 0.43 0.54
r2 0.94 0.94
s 0.09 0.09
F 78.32 78.69
PLS components 6 6
Field contribution
Steric 0.474 0.100
Electrostatic 0.526 0.428
Hydrophobic 0.283
Donor 0.146
Acceptor 0.044
Bootstrapping r2 (20 runs) 0.96±0.01 0.96±0.01
Randomization q2 (20 runs) 0.33 0.39
Cross-validation q2 (20 runs) 0.44 0.50