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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
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Journal of Cheminformatics

ISSN: 1758-2946

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