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. Author manuscript; available in PMC: 2011 Feb 1.
Published in final edited form as: Bioorg Med Chem. 2008 Oct 17;17(19):7064–7072. doi: 10.1016/j.bmc.2008.10.031

Table 2.

Cross-validated PLS analysis

Components s q2
1 0.746 0.242
2 0.663 0.418
3 0.654 0.452
4 0.644 0.485
5 0.691 0.426
6 0.674 0.473

s, standard error for the estimate of log IC50; q2, correlation coefficient or press value = 1.0 − {Σ(Y predicted − Y actual)2 ÷ (Y actual − Y mean)2}. Optimum number of components is 4 with q2 = 0.485.