Binding energy, 109, 315, 319, 325, 326
Binding patterns, 199, 315, 319, 322, 326
Bioaccumulative, 373, 374
Bioactivation, 339
Bioavailability, 107, 264
Bioinformatic analysis, 242, 243
Biologically Based Dose Response (BBDR),
242
Biological pathway, 307
Biological space, 281, 289, 290, 293, 294
Biomacromolecule, 8, 18, 104–106, 109, 111,
112, 315, 317, 319–322, 328
Biotechnology industry, 4
Bipartite graph, 79
Blockchain, 386, 387, 397–399
Bond dissociation energies, 348
C
Cancer, 51, 65, 67–69, 75, 77, 78, 81, 87–89,
91, 104, 203, 291, 399
Cancer survivors, 77
Carcinogenicity, 41, 48, 161, 170, 236, 244,
339, 348, 369, 374, 378, 396
Cardiac dysfunction, 75, 77
Cardio-oncology, 75, 77, 89
Cardiotoxicity, 75, 77, 78, 90, 91
Cardiovascular complication, 77
Cardiovascular disease, 77, 78, 87, 90
Case report, 263
Catalytic cycle, 340, 342–344, 346, 348, 349
Causality, 27, 45, 262–264, 272
Cell-based assay, 289, 290
Center for Food Safety and Applied Nutrition
(CFSAN), 7, 233, 235, 248, 249, 251,
252
CHARMM General Force Field (CGenFF), 25
Chemical Evaluation and Risk Estimation
System (CERES), 235, 244–248, 251,
252
Chemical toxicity, 99, 101, 102, 104, 106, 119,
183, 205, 279, 294
Cheminformatics, 247, 248
Chemistry at HARvard Molecular Mechanics
(CHARMM), 25, 186, 188, 192, 322
China, 7, 317, 329
Chromosome damage, 50
Classical MD, 186
Classification, 27, 43–45, 47, 87, 88, 100, 105,
112, 126, 129, 131, 133, 164, 168, 172,
225, 227, 261, 374, 376, 392, 395
Classifier, 27, 271, 288, 374
Cluster model, 344–346
Coarse-grained simulations, 185
Comparative toxicogenomics database, 82,
166, 169
Compartment toxicokinetic modeling, 238
Computational methods, 3–5, 37, 57, 183, 184,
197, 235, 236, 250, 252, 280, 320
Computational modeling, 102, 103, 236, 385
Computational systems biology pathway, 23
Computational toxicology, 1–9, 15, 17–21,
24–27, 29–31, 57, 99, 181–183, 197,
205, 235, 281, 318, 361, 385, 400
Computer science, 3–5
Concentration response, 286, 291
Concordance, 159, 168, 170, 171, 174, 175,
262, 303, 304, 371
Confidence in predictions, 216, 229
Configuration interaction, 24
Connectivity map, 69, 91
Connectivity Map (CMap), 65
Convex hull, 220, 221
Coupled-cluster, 24
Crowdsource, 291
Curve class, 286
Curve fitting, 286
Cytochrome P450, 8, 150, 291, 337, 339
Cytoscape, 79, 84, 86, 87
Cytotoxic chemotherapy, 77, 87
Cytotoxicity, 59, 69, 103, 244, 265, 286, 301
D
Daily dose, 51, 144, 264–267
Database, 6, 69, 79–85, 90, 100, 104, 105, 107,
110, 141–150, 154, 155, 167, 168, 174,
176, 243–246, 251, 265, 267, 286, 301,
303, 307, 320, 378, 388, 391
Data correction, 286
Data normalization, 147, 286
Dataset, 5, 40–42, 45, 57, 60, 65, 69, 109, 123,
130, 131, 133, 166, 168, 176, 219, 223,
263–265, 267–270, 386, 392–394
Decidability, 218, 225–228
Decidability domain, 219
Decision domain, 218, 219, 227, 228
Decision forest, 268, 269
Deep learning, 105, 109, 111, 112, 292
Defined approach, 39, 44, 46, 47, 391
Density functional theory, 8, 21, 337, 344
Derek Nexus, 41, 48, 226, 237
Descriptors, 6, 27, 41, 67, 68, 105, 106,
109–111, 119–124, 126, 128, 129,
131–134, 183, 219–221, 236, 237,
268–270, 318, 366, 368, 371, 387, 388
Descriptor space, 123, 128, 129, 219–221,
223–225, 371
406
Index
Binding patterns, 199, 315, 319, 322, 326
Bioaccumulative, 373, 374
Bioactivation, 339
Bioavailability, 107, 264
Bioinformatic analysis, 242, 243
Biologically Based Dose Response (BBDR),
242
Biological pathway, 307
Biological space, 281, 289, 290, 293, 294
Biomacromolecule, 8, 18, 104–106, 109, 111,
112, 315, 317, 319–322, 328
Biotechnology industry, 4
Bipartite graph, 79
Blockchain, 386, 387, 397–399
Bond dissociation energies, 348
C
Cancer, 51, 65, 67–69, 75, 77, 78, 81, 87–89,
91, 104, 203, 291, 399
Cancer survivors, 77
Carcinogenicity, 41, 48, 161, 170, 236, 244,
339, 348, 369, 374, 378, 396
Cardiac dysfunction, 75, 77
Cardio-oncology, 75, 77, 89
Cardiotoxicity, 75, 77, 78, 90, 91
Cardiovascular complication, 77
Cardiovascular disease, 77, 78, 87, 90
Case report, 263
Catalytic cycle, 340, 342–344, 346, 348, 349
Causality, 27, 45, 262–264, 272
Cell-based assay, 289, 290
Center for Food Safety and Applied Nutrition
(CFSAN), 7, 233, 235, 248, 249, 251,
252
CHARMM General Force Field (CGenFF), 25
Chemical Evaluation and Risk Estimation
System (CERES), 235, 244–248, 251,
252
Chemical toxicity, 99, 101, 102, 104, 106, 119,
183, 205, 279, 294
Cheminformatics, 247, 248
Chemistry at HARvard Molecular Mechanics
(CHARMM), 25, 186, 188, 192, 322
China, 7, 317, 329
Chromosome damage, 50
Classical MD, 186
Classification, 27, 43–45, 47, 87, 88, 100, 105,
112, 126, 129, 131, 133, 164, 168, 172,
225, 227, 261, 374, 376, 392, 395
Classifier, 27, 271, 288, 374
Cluster model, 344–346
Coarse-grained simulations, 185
Comparative toxicogenomics database, 82,
166, 169
Compartment toxicokinetic modeling, 238
Computational methods, 3–5, 37, 57, 183, 184,
197, 235, 236, 250, 252, 280, 320
Computational modeling, 102, 103, 236, 385
Computational systems biology pathway, 23
Computational toxicology, 1–9, 15, 17–21,
24–27, 29–31, 57, 99, 181–183, 197,
205, 235, 281, 318, 361, 385, 400
Computer science, 3–5
Concentration response, 286, 291
Concordance, 159, 168, 170, 171, 174, 175,
262, 303, 304, 371
Confidence in predictions, 216, 229
Configuration interaction, 24
Connectivity map, 69, 91
Connectivity Map (CMap), 65
Convex hull, 220, 221
Coupled-cluster, 24
Crowdsource, 291
Curve class, 286
Curve fitting, 286
Cytochrome P450, 8, 150, 291, 337, 339
Cytoscape, 79, 84, 86, 87
Cytotoxic chemotherapy, 77, 87
Cytotoxicity, 59, 69, 103, 244, 265, 286, 301
D
Daily dose, 51, 144, 264–267
Database, 6, 69, 79–85, 90, 100, 104, 105, 107,
110, 141–150, 154, 155, 167, 168, 174,
176, 243–246, 251, 265, 267, 286, 301,
303, 307, 320, 378, 388, 391
Data correction, 286
Data normalization, 147, 286
Dataset, 5, 40–42, 45, 57, 60, 65, 69, 109, 123,
130, 131, 133, 166, 168, 176, 219, 223,
263–265, 267–270, 386, 392–394
Decidability, 218, 225–228
Decidability domain, 219
Decision domain, 218, 219, 227, 228
Decision forest, 268, 269
Deep learning, 105, 109, 111, 112, 292
Defined approach, 39, 44, 46, 47, 391
Density functional theory, 8, 21, 337, 344
Derek Nexus, 41, 48, 226, 237
Descriptors, 6, 27, 41, 67, 68, 105, 106,
109–111, 119–124, 126, 128, 129,
131–134, 183, 219–221, 236, 237,
268–270, 318, 366, 368, 371, 387, 388
Descriptor space, 123, 128, 129, 219–221,
223–225, 371
406
Index