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Table 5 Results on the KIBA data set, with the mean and standard deviation from 10 repetitions

From: SimBoost: a read-across approach for predicting drug–target binding affinities using gradient boosting machines

 

RMSE

AUC

AUPR

CI

MF

0.382 ± 0.003

0.831 ± 0.002

0.631 ± 0.004

0.792 ± 0.001

Continuous KronRLS

0.620 ± 0.001

0.884 ± 0.001

0.735 ± 0.001

0.792 ± 0.001

Binary KronRLS

–

0.904 ± 0.001

0.7660 ± 0.001

–

SimBoost

0.204 ± 0.001

0.907 ± 0.001

0.782 ± 0.001

0.847 ± 0.001

SimBoostQuant

0.299 ± 0.001

0.875 ± 0.001

0.708 ± 0.002

0.796 ± 0.001

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Journal of Cheminformatics

ISSN: 1758-2946

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