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Table 4 Results on the Metz 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

0.303 ± 0.005

0.895 ± 0.003

0.358 ± 0.011

0.788 ± 0.001

Continuous KronRLS

0.562 ± 0.001

0.943 ± 0.001

0.518 ± 0.003

0.789 ± 0.001

Binary KronRLS

–

0.932 ± 0.001

0.565 ± 0.004

–

SimBoost

0.166 ± 0.001

0.958 ± 0.001

0.629 ± 0.003

0.851 ± 0.001

SimBoostQuant

0.249 ± 0.002

0.942 ± 0.002

0.523 ± 0.004

0.813 ± 0.020

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Journal of Cheminformatics

ISSN: 1758-2946

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