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. Author manuscript; available in PMC: 2007 Oct 5.
Published in final edited form as: Bioorg Med Chem. 2007 Feb 11;15(8):2975–2992. doi: 10.1016/j.bmc.2007.02.013

Table 5.

Summary of the PLS analysis for the 89 molecule training seta

Component r2 rmsd F q2 loormsd
1 0.662 0.420 170.0 0.615 0.448
2 0.772 0.347 145.8 0.681 0.409
3 0.817 0.312 126.8 0.750 0.365
4 0.825 0.307 99.3 0.762 0.358
5 0.832 0.303 81.9 0.780 0.353
6 0.835 0.302 69.2 0.771 0.356
7 0.837 0.302 59.3 0.772 0.357
8 0.838 0.303 51.6 0.774 0.357
9 0.838 0.305 45.3 0.772 0.361
10 0.838 0.307 40.3 0.772 0.364
11 0.838 0.309 36.1 0.772 0.366
12 0.838 0.311 32.7 0.772 0.369
a

r2: Pearson correlation coefficient, rmsd: root mean square deviation, F: Fishers estimate of statistical significance, q2: defined by Eq. (2), loormsd: LOO root mean square deviation.