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Table 6 Ratios of m to mtrue for the Gaussian Process algorithm

From: The effect of noise on the predictive limit of QSAR models

Dataset

No σy

With σy

G_298_atom

6.9 ± 1.5

1.7 ± 0.26

Alpha

1.8 ± 0.11

9.3 ± 0.37a

Solv

1.6 ± 0.24

2.4 ± 0.17a

BACE

3.7 ± 2.0

8.6 ± 1.6a

Tox_102

2.7 ± 1.7

–b

Tox_134

6.5 ± 1.6

–b

LD50

5.3 ± 0.74

5.5 ± 0.83

  1. aSlopes mnoise and mtrue were calculated excluding the first point due to a discontinuity in the line
  2. bThe slope mtrue was negative for these plots, so the slope ratio was not calculated
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Journal of Cheminformatics

ISSN: 1758-2946

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