14 Predictive Modeling of Tox21 Data
285
Table 14.1 (continued)
Assay
Assay name
PubChem AID
Reproducibility score
VDR-BLA
antagonist
Vitamin D receptor,
antagonist mode
743223, 743242,
743225
88.97
Other assays
HDAC
Histone deacetylase
1259364, 1259365,
1259388
100.06
TSHR agonist
Thyroid stimulating
hormone receptor,
agonist mode
1224843, 1224895
90.49
TSHR antagonist
Thyroid stimulating
hormone receptor,
antagonist mode
1259385, 1259395
93.27
TSHR wide type
Thyroid stimulating
hormone receptor,
wild type
1259384, 1259393
99.62
Shh-GLI3 agonist
Sonic hedgehog
(Shh) signaling,
agonist mode
1259368, 1259366,
1259390
90.36
Shh-GLI3 antagonist
Sonic hedgehog
(Shh) signaling,
antagonist mode
1259369, 1259367,
1259392
68.79
Real-time viability
(HepG2)
Real-time cell
viability in HepG2
cells
1224882, 1224876,
1224878, 1224883,
1224879, 1224890,
1224889, 1224885,
1224867, 1224877,
1224870, 1224873
N/A
Real-time viability
(HEK293)
Real-time cell
viability in HEK293
cells
1224869, 1224888,
1224875, 1224881,
1224871, 1224884,
1224880, 1224872,
1224886, 1224868,
1224874, 1224887
N/A
Luciferase
biochemical
Firefly luciferase,
biochemical
1224835
99.97
14.2 Method and Materials
14.2.1 Tox21 Compound Collection and Assay Data
The Tox21 compound library is a collection of over 10,000 environmental chemicals
and drugs (approximately 8947 unique chemical entities) representing a wide range
of structural diversity [6, 7]. Three Tox21 partners—EPA, NTP, and NCATS—each
contributed over 3000 physical compounds to the collection primarily procured