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Table 1 Number of compounds (separated as actives and inactives) available per Tox21 dataset and endpoint after standardisation.

From: Assessing the calibration in toxicological in vitro models with conformal prediction

Endpoint

Tox21Train

Tox21Test

Tox21Score

Actives

Inactives

Actives

Inactives

Actives

Inactives

Aryl hydrocarbon receptor (NR_AhR)

933

6687

29

236

71

506

Androgen receptor, full length (NR _AR)

373

8370

3

282

11

549

Androgen receptor, ligand binding domain (NR_AR_LBD)

295

7742

4

242

8

543

Aromatase (NR_Aromatase)

338

6362

18

192

36

466

Estrogen receptor, full length (NR_ER)

901

6290

27

231

49

441

Estrogen receptor, ligand binding domain (NR_ER_LBD)

419

7763

10

270

20

548

Peroxisome proliferator-activated receptor gamma (NR_PPAR)

204

7414

15

245

31

543

Nuclear factor (erythroid-derived 2)-like 2/antioxidant responsive element (SR_ARE)

1032

5653

47

181

89

433

ATAD5 (SR_ATAD5)

322

8179

25

240

36

554

Heat shock factor response element (SR_HSE)

386

7233

10

250

19

558

Mitochondrial membrane potential (SR_MMP)

1094

5719

38

195

56

457

p53 (SR_p53)

515

7542

28

234

40

543