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. 2014 Nov 26;6:47. doi: 10.1186/s13321-014-0047-1

Table 1.

Solubility data: average prediction error estimates

Number of test objects Average number of principal components ave.PE internal ave.PE  ± std ave.PE oracle ± std
2 3.79 0.70 1.05 ± 0.04 1.03 ± 0.01
12 3.68 0.69 1.10 ± 0.03 1.11 ± 0.01
22 3.26 0.71 1.16 ± 0.03 1.18 ± 0.01
32 2.81 0.76 1.26 ± 0.03 1.28 ± 0.01