Local lymph node assay, 39
Local model, 50
Low-dimensional, 60, 61, 63, 64
M
Machine learning, 1, 5, 26, 27, 57, 59–61, 64,
69–71, 78, 105, 109, 111, 112, 119,
122, 171, 183, 268, 271, 292, 397, 399
Many-body perturbation, 24
Mathematical modeling, 91, 102, 238
Matrix factorization, 60, 63, 69
Mechanism of action, 4, 6, 154, 163, 290, 315,
317, 319, 322
Median relative binding affinity, 325
Medical subject headings, 85
Metabolism, 2, 3, 8, 23, 25, 27, 30, 38, 42, 49,
87, 100, 103, 106, 152, 153, 238,
240–242, 264, 317, 328, 337–340, 348,
350, 352, 354, 357–361, 374
Microarray, 6, 143, 145, 151, 167, 169, 303,
306, 307
Misclassified feature, 40, 44
Model, 6, 7, 21–29, 38, 39, 41–43, 48–52,
59–61, 64–69, 77, 78, 90, 104, 106,
108–110, 112, 119, 121, 122, 126, 128,
131, 133, 146, 161, 163, 164, 170, 171,
181, 184, 186, 195, 197, 201, 203–205,
215–229, 236–242, 248, 250, 251, 260,
262, 264–272, 288, 289, 291–293, 303,
305–307, 309, 319, 320, 324, 328, 344,
350, 352, 366, 368–373, 375, 377, 385,
387–389, 391, 395, 396, 399, 400
Model performance, 39, 134, 268–271, 279,
287, 288, 290, 293
Mode of Action (MoA), 4, 8, 100, 106, 108,
269–272, 302, 315, 317, 320
Modified Neglect of Diatomic Overlap
(MNDO), 25
Mold2, 268–270
Molecular descriptor, 27, 106, 110, 120
Molecular docking, 104, 105, 109, 111, 183,
197–199, 203, 321, 322
Molecular dynamics simulations, 187–190
Molecular initiating event, 44, 50, 102, 106,
108, 174, 301
Molecular mechanics, 25, 184, 322, 346, 361
Molecular modeling, 6, 8, 100, 104–107, 111,
183, 315, 319–321, 325, 326, 328, 329
Monobromobisphenol A, 324
Monooxygenases, 340, 342
Multi-Tensor Factorization (MTF), 64, 68
Multi-view toxicogenomic, 66
Mutagenicity, 38, 39, 41, 45, 48–50, 103, 222,
366, 369, 372–374
N
NAnoscale Molecular Dynamics (NAMD),
185, 186, 189, 192, 322
National Center for Advancing Translational
Sciences (NCATS), 281, 285–287, 291
National institutes of health, 91
National toxicology program, 143, 154, 281,
307
NCI60, 65–68, 70
NCTR, 8, 163, 168, 252, 264, 268, 269
Negative prediction, 37, 39–42, 48
N-ethyl perfluorooctane sulfonamide, 357
Network-based analysis, 6, 75, 78, 90, 91
Network proximity, 75, 78, 85, 86, 89, 91
Neural networks, 4, 109, 126, 130, 292, 387
Next generation sequencing, 301
N-dealkylation, 348, 349, 358, 359
Nicotinamide adenine dinucleotide phosphate,
342
Nicotinic acetylcholine receptor, 197, 201
Noncompartment toxicokinetic modeling, 238
Noncovalent interactions, 315, 319, 323,
326–328
Non-testing methods, 366
Nuclear factor erythroid 2-related factor 2, 23
Nuclear receptor, 281, 282, 291–294
O
Off-target effect, 71, 77
Onco-cardiology, 75, 77
Open TG-gates, 81, 161, 166–169, 301
OpenTox, 8, 9, 384, 385, 388, 389, 396, 399,
400
Optimized Strategies for Risk Assessment of
Industrial Chemicals through Integration
of Non-test and Test Information
(OSIRIS), 19
Organization for Economic Co-operation and
Development (OECD), 19, 21, 28, 39,
42, 102, 107, 175, 217, 317, 319, 328,
388, 391, 395, 400
Organ toxicity, 37, 51, 163, 170
Overfitting, 61, 63, 121–123, 126, 127
Oxygen addition rearrangement, 348
P
Packaging, 374
Pair ranking, 6, 159, 161, 165
Particle swarm optimization, 126
Index
409
Local model, 50
Low-dimensional, 60, 61, 63, 64
M
Machine learning, 1, 5, 26, 27, 57, 59–61, 64,
69–71, 78, 105, 109, 111, 112, 119,
122, 171, 183, 268, 271, 292, 397, 399
Many-body perturbation, 24
Mathematical modeling, 91, 102, 238
Matrix factorization, 60, 63, 69
Mechanism of action, 4, 6, 154, 163, 290, 315,
317, 319, 322
Median relative binding affinity, 325
Medical subject headings, 85
Metabolism, 2, 3, 8, 23, 25, 27, 30, 38, 42, 49,
87, 100, 103, 106, 152, 153, 238,
240–242, 264, 317, 328, 337–340, 348,
350, 352, 354, 357–361, 374
Microarray, 6, 143, 145, 151, 167, 169, 303,
306, 307
Misclassified feature, 40, 44
Model, 6, 7, 21–29, 38, 39, 41–43, 48–52,
59–61, 64–69, 77, 78, 90, 104, 106,
108–110, 112, 119, 121, 122, 126, 128,
131, 133, 146, 161, 163, 164, 170, 171,
181, 184, 186, 195, 197, 201, 203–205,
215–229, 236–242, 248, 250, 251, 260,
262, 264–272, 288, 289, 291–293, 303,
305–307, 309, 319, 320, 324, 328, 344,
350, 352, 366, 368–373, 375, 377, 385,
387–389, 391, 395, 396, 399, 400
Model performance, 39, 134, 268–271, 279,
287, 288, 290, 293
Mode of Action (MoA), 4, 8, 100, 106, 108,
269–272, 302, 315, 317, 320
Modified Neglect of Diatomic Overlap
(MNDO), 25
Mold2, 268–270
Molecular descriptor, 27, 106, 110, 120
Molecular docking, 104, 105, 109, 111, 183,
197–199, 203, 321, 322
Molecular dynamics simulations, 187–190
Molecular initiating event, 44, 50, 102, 106,
108, 174, 301
Molecular mechanics, 25, 184, 322, 346, 361
Molecular modeling, 6, 8, 100, 104–107, 111,
183, 315, 319–321, 325, 326, 328, 329
Monobromobisphenol A, 324
Monooxygenases, 340, 342
Multi-Tensor Factorization (MTF), 64, 68
Multi-view toxicogenomic, 66
Mutagenicity, 38, 39, 41, 45, 48–50, 103, 222,
366, 369, 372–374
N
NAnoscale Molecular Dynamics (NAMD),
185, 186, 189, 192, 322
National Center for Advancing Translational
Sciences (NCATS), 281, 285–287, 291
National institutes of health, 91
National toxicology program, 143, 154, 281,
307
NCI60, 65–68, 70
NCTR, 8, 163, 168, 252, 264, 268, 269
Negative prediction, 37, 39–42, 48
N-ethyl perfluorooctane sulfonamide, 357
Network-based analysis, 6, 75, 78, 90, 91
Network proximity, 75, 78, 85, 86, 89, 91
Neural networks, 4, 109, 126, 130, 292, 387
Next generation sequencing, 301
N-dealkylation, 348, 349, 358, 359
Nicotinamide adenine dinucleotide phosphate,
342
Nicotinic acetylcholine receptor, 197, 201
Noncompartment toxicokinetic modeling, 238
Noncovalent interactions, 315, 319, 323,
326–328
Non-testing methods, 366
Nuclear factor erythroid 2-related factor 2, 23
Nuclear receptor, 281, 282, 291–294
O
Off-target effect, 71, 77
Onco-cardiology, 75, 77
Open TG-gates, 81, 161, 166–169, 301
OpenTox, 8, 9, 384, 385, 388, 389, 396, 399,
400
Optimized Strategies for Risk Assessment of
Industrial Chemicals through Integration
of Non-test and Test Information
(OSIRIS), 19
Organization for Economic Co-operation and
Development (OECD), 19, 21, 28, 39,
42, 102, 107, 175, 217, 317, 319, 328,
388, 391, 395, 400
Organ toxicity, 37, 51, 163, 170
Overfitting, 61, 63, 121–123, 126, 127
Oxygen addition rearrangement, 348
P
Packaging, 374
Pair ranking, 6, 159, 161, 165
Particle swarm optimization, 126
Index
409