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Table 5 Overview of the activity and balanced accuracy values of the Roche, Excape and the Roche-Excape combined datasets for the six case studies

From: Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules

Target Dataset
Roche Excape Combined
A N BA A N BA A N BA
ABL1 236 1092 0.9 1701 141 0.684 1937 1233 0.88
ADRB1 60 2192 0.789 1161 99 0.683 1221 2289 0.92
AGTR1 45 1717 0.748 667 546 0.939 712 2259 0.93
MAOA 20 2184 0.5 683 700 0.84 703 2280 0.85
PDE4D 15 118 0.5 461 97 0.868 476 215 0.91
PTGFR 73 1824 0.53 91 14 0.75 164 1834 0.56
  1. “A” stands for active and “N” stands for non-active compounds