Table 1 Class distribution and imbalance ratio (IR) of the preprocessed training and test chemical datasets from Tox21 Data Challenge
From: Structure–activity relationship-based chemical classification of highly imbalanced Tox21 datasets
In vitro qHTS assay ID | Total number of chemicals | Training set | Test set | ||||
|---|---|---|---|---|---|---|---|
Inactive | Active | IR | Inactive | Active | IR | ||
NR-AR | 6436 | 5698 | 166 | 34.3 | 560 | 12 | 46.7 |
NR-AR-LBD | 5931 | 5223 | 143 | 36.5 | 557 | 8 | 69.6 |
NR-AhR | 5596 | 4445 | 561 | 7.9 | 520 | 70 | 7.4 |
NR-Aromatase | 4901 | 4193 | 193 | 21.7 | 478 | 37 | 12.9 |
NR-ER | 5171 | 4167 | 500 | 8.3 | 455 | 49 | 9.3 |
NR-ER-LBD | 6043 | 5239 | 221 | 23.7 | 563 | 20 | 28.2 |
NR-PPAR-γ | 5712 | 5005 | 120 | 41.7 | 558 | 29 | 19.2 |
SR-ARE | 4808 | 3669 | 603 | 6.1 | 448 | 88 | 5.1 |
SR-ATAD5 | 6320 | 5515 | 203 | 27.2 | 568 | 34 | 16.7 |
SR-HSE | 5529 | 4733 | 206 | 23.0 | 573 | 17 | 33.7 |
SR-MMP | 4955 | 3763 | 666 | 5.7 | 472 | 54 | 8.7 |
SR-p53 | 6009 | 5110 | 303 | 16.9 | 558 | 38 | 14.7 |