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Table 1 Solubility data: average prediction error estimates

From: Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation

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

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Journal of Cheminformatics

ISSN: 1758-2946

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