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Table 2 Fraction of compounds assigned in the ‘both’ and ‘empty’ prediction classes by the MCP models at different confidence levels

From: Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

Confidence level

70%

80%

90%

‘Both’

0.01 (± 0.04)

0.08 (± 0.12)

0.32 (± 0.21)

‘Empty’

0.16 (± 0.08)

0.04 (± 0.05)

0.002 (± 0.009)

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Journal of Cheminformatics

ISSN: 1758-2946

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