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Table 4 TOX 21 dataset

From: Convolutional neural network based on SMILES representation of compounds for detecting chemical motif

Subdataset

Train

 

Test

 

Score

 
 

Active

Inactive

Active

Inactive

Active

Inactive

NR-AR

380

8982

3

289

12

574

NR-AR-LBD

303

8296

4

249

8

574

NR-ER

937

6760

27

238

51

465

NR-ER-LBD

446

8307

10

277

20

580

NR-AhR

950

7219

31

241

73

537

NR-Aromatase

360

6866

18

196

39

489

NR-PPAR- γ

222

7962

15

252

31

574

SR-ARE

1098

6069

48

186

93

462

SR-ATAD5

338

8753

25

247

38

584

SR-HSE

248

7722

10

257

22

588

SR-MMP

1142

6178

38

200

60

483

SR-p53

537

8097

28

241

41

575