Rule-of-two, 260, 264–266, 272
S
S1500+, 103, 311
Safety Evaluation Ultimately Replacing
Animal Testing (SEURAT), 19, 102
Sarah Nexus, 48
SARpy, 368, 369, 372
Scoring function, 106, 109, 321
Screening method, 260, 315, 317
Self-Organizing Map (SOM), 286–288, 345,
346, 368
Semi-empirical, 25
Semivolatile organic compound, 28
Sensitivity, 22, 23, 29, 46, 51, 59, 70, 243, 250,
288, 371, 397
Severity, 168, 262, 263, 266, 267, 271
Sex hormone-binding globulin, 323
Side effect, 70, 168
Signature, 147–154, 165, 166, 307
Similarity search, 246, 371
Simplified Molecular-Input Line-Entry System
(SMILES), 20, 105, 245, 368, 388
Simulated annealing, 125, 127, 193
Single electron transfer, 348
Singlet-triplet excitation energy, 351
Site of metabolism, 345
Skin sensitization, 370, 390, 391, 398, 400
Specificity, 46, 51, 67, 288
Spin-selective reactivity, 348
Spin state, 342, 347, 348, 350, 358
Statistical dependencies, 61, 64
Steric and electrostatic effects, 346
Stress response pathway, 282, 291, 294
Structural alert, 39, 40, 42, 45
Structural feature, 222, 287
Structure space, 217
Subnetwork, 86, 87, 90
Substituted phenolic compounds, 337, 359,
360
Systems pharmacology, 6, 75, 78, 90, 91
T
Targeted therapy, 88
Tensor factorization, 5, 57, 59, 63, 64, 70
3,3',5,5'-tetrabromobisphenol A, 317
Tetrachlorobisphenol A, 324
Tetraiodothyronine, 317, 318
Thyroid receptor beta, 325, 326
Total binding energy, 325
Tox21, 8, 18, 102, 103, 109, 121, 154, 159,
161, 176, 246, 270, 279, 281, 282, 285,
286, 288–291, 293, 294, 301, 308, 309,
311
Tox21 10K, 281, 286, 288, 289, 291, 293, 294
Tox21 challenge, 292
ToxCast, 18, 51, 102, 159, 161, 176, 246, 301,
308, 309, 311
ToxFX, 141, 143, 150, 151, 153–155
Toxicity classification, 109, 110, 369
Toxicity endpoint, 38, 48, 103, 122, 123, 133,
148, 163, 287
Toxicity prediction, 8, 103, 105, 109–112, 119,
121, 122, 131, 132, 205, 216, 279, 281,
288, 289, 293, 294
Toxicity quantification, 100, 105, 109, 112
Toxicity target, 106, 107, 110
Toxicogenomic datasets, 65, 70
Toxicogenomic modeling, 57, 60
Toxicogenomics, 6, 57, 58, 60, 63, 69, 81, 103,
141–143, 146, 150, 154, 159, 161, 162,
164, 166, 171, 174–176, 300, 301
Toxicogenomic tools, 65
Toxicology for the 21st century, 279
ToxRead, 368, 371–373, 376
ToxRefDB, 309
Training, 7, 26, 27, 39, 48–51, 61, 122, 123,
126, 130, 132, 203, 204, 219–224, 250,
268, 271, 287, 288, 368, 370, 371, 377,
388, 392
Transcriptional profiling, 163, 303, 305, 308
Transparency, Applicability, Reliability,
Decidability, Interpretability, Support
(TARDIS), 228, 229
Tribromobisphenol A, 324
TsTKb, 6, 100, 105–107, 109, 110, 112
Two-state reactivity, 347, 358
U
Uncertainty, 40–42, 163, 216, 373, 377
Unclassified feature, 40, 44
Unified Medical Language System (UMLS),
85
United Nations Environment Programme
(UNEP), 317
V
Validation, 82, 91, 122, 126, 132–134, 216,
229, 236, 268–271, 291–294, 296, 321,
328, 385, 388, 392, 394, 395, 399
Index
411
S
S1500+, 103, 311
Safety Evaluation Ultimately Replacing
Animal Testing (SEURAT), 19, 102
Sarah Nexus, 48
SARpy, 368, 369, 372
Scoring function, 106, 109, 321
Screening method, 260, 315, 317
Self-Organizing Map (SOM), 286–288, 345,
346, 368
Semi-empirical, 25
Semivolatile organic compound, 28
Sensitivity, 22, 23, 29, 46, 51, 59, 70, 243, 250,
288, 371, 397
Severity, 168, 262, 263, 266, 267, 271
Sex hormone-binding globulin, 323
Side effect, 70, 168
Signature, 147–154, 165, 166, 307
Similarity search, 246, 371
Simplified Molecular-Input Line-Entry System
(SMILES), 20, 105, 245, 368, 388
Simulated annealing, 125, 127, 193
Single electron transfer, 348
Singlet-triplet excitation energy, 351
Site of metabolism, 345
Skin sensitization, 370, 390, 391, 398, 400
Specificity, 46, 51, 67, 288
Spin-selective reactivity, 348
Spin state, 342, 347, 348, 350, 358
Statistical dependencies, 61, 64
Steric and electrostatic effects, 346
Stress response pathway, 282, 291, 294
Structural alert, 39, 40, 42, 45
Structural feature, 222, 287
Structure space, 217
Subnetwork, 86, 87, 90
Substituted phenolic compounds, 337, 359,
360
Systems pharmacology, 6, 75, 78, 90, 91
T
Targeted therapy, 88
Tensor factorization, 5, 57, 59, 63, 64, 70
3,3',5,5'-tetrabromobisphenol A, 317
Tetrachlorobisphenol A, 324
Tetraiodothyronine, 317, 318
Thyroid receptor beta, 325, 326
Total binding energy, 325
Tox21, 8, 18, 102, 103, 109, 121, 154, 159,
161, 176, 246, 270, 279, 281, 282, 285,
286, 288–291, 293, 294, 301, 308, 309,
311
Tox21 10K, 281, 286, 288, 289, 291, 293, 294
Tox21 challenge, 292
ToxCast, 18, 51, 102, 159, 161, 176, 246, 301,
308, 309, 311
ToxFX, 141, 143, 150, 151, 153–155
Toxicity classification, 109, 110, 369
Toxicity endpoint, 38, 48, 103, 122, 123, 133,
148, 163, 287
Toxicity prediction, 8, 103, 105, 109–112, 119,
121, 122, 131, 132, 205, 216, 279, 281,
288, 289, 293, 294
Toxicity quantification, 100, 105, 109, 112
Toxicity target, 106, 107, 110
Toxicogenomic datasets, 65, 70
Toxicogenomic modeling, 57, 60
Toxicogenomics, 6, 57, 58, 60, 63, 69, 81, 103,
141–143, 146, 150, 154, 159, 161, 162,
164, 166, 171, 174–176, 300, 301
Toxicogenomic tools, 65
Toxicology for the 21st century, 279
ToxRead, 368, 371–373, 376
ToxRefDB, 309
Training, 7, 26, 27, 39, 48–51, 61, 122, 123,
126, 130, 132, 203, 204, 219–224, 250,
268, 271, 287, 288, 368, 370, 371, 377,
388, 392
Transcriptional profiling, 163, 303, 305, 308
Transparency, Applicability, Reliability,
Decidability, Interpretability, Support
(TARDIS), 228, 229
Tribromobisphenol A, 324
TsTKb, 6, 100, 105–107, 109, 110, 112
Two-state reactivity, 347, 358
U
Uncertainty, 40–42, 163, 216, 373, 377
Unclassified feature, 40, 44
Unified Medical Language System (UMLS),
85
United Nations Environment Programme
(UNEP), 317
V
Validation, 82, 91, 122, 126, 132–134, 216,
229, 236, 268–271, 291–294, 296, 321,
328, 385, 388, 392, 394, 395, 399
Index
411