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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