Desmond, 186, 190, 192, 193
Diagnosis, 22, 262
Dibromobisphenol A, 324
DILIrank, 264, 269
DILIscore, 260, 264, 267, 272
Dimensionality, 60, 119, 121, 122, 129, 131,
134, 220
Dimension reduction, 122, 221
Disease comorbidity, 77, 87
Disease etiology, 77
Disease module, 78, 86, 87
Distance to model, 223, 224
Distributed Structure-Searchable Toxicity
(DSS Tox), 107
Distributed Structure-Searchable Toxicity
(EADB), 107, 246, 319
Distribution, 2, 22, 23, 29, 38, 61, 62, 86, 100,
106, 131, 132, 143, 165, 186, 225–227,
238, 241, 264, 289, 290, 339, 354, 361
Docker, 387, 395
Dose-dependent toxicity, 66, 68
Dose response, 301, 302, 305–309
Doublet, 342, 344, 345, 347, 348, 350, 358
DrugBank, 79, 80, 88, 90
Drug development, 4, 8, 52, 58, 77, 163, 216,
252, 260, 264, 265, 272
Drug discovery, 75, 79, 91, 203
Drug-gene associations, 59
Drug induced cardiotoxicity, 6, 75, 90
Drug Induced Liver Injury (DILI), 8, 67, 69,
161, 164, 168, 171–173, 259–272, 399
Drug label, 264
DrugMatrix, 6, 81, 141–155, 161
Drug metabolism, 261, 291
Drug-pathway associations, 59
Drug properties, 164, 261, 272
Drug screening, 70
Drug structures, 59, 68, 146
Drug-target network, 79, 80, 89, 90
DyPLID, 109
E
Ecotoxicological properties, 366
Electron paramagnetic resonance, 343
Electrostatic energy, 325
Electrostatic interaction, 323
Emission scenario documents, 21
Endocrine disrupting chemicals, 8, 199, 317
Endocrine Disruptor Knowledge Base
(EDKB), 107
Endocrine disruptor screening program, 102,
318
Endocrine Disruptor Screening Program in the
21st Century (EDSP21), 7, 318
Energy minimization, 189, 191, 192, 195, 196
Environmental chemical, 3, 8, 141, 181, 249,
279, 281, 285, 292, 360
Environmental contaminants, 337–340, 350,
359
Environment Protection Agency (EPA), 4, 7,
19, 28, 101, 107, 161, 246, 281, 285,
286, 301, 318, 367, 369, 375
Epoxidation, 340, 345, 350, 351, 353, 359
Equilibration, 189–192, 196, 199, 238
Estrogenic activity database, 107, 319
Estrogen receptors alpha, 320
Estrogen receptors beta, 324
Europe, 7, 8, 101, 159, 160, 261, 367,
397, 400
European Chemicals Agency (ECHA), 328,
367, 391
Evaluation, 1, 6–8, 17, 45, 50, 101, 125, 133,
154, 159, 167, 169, 183, 235, 248, 250,
260, 262, 263, 281, 286, 291, 292,
301–303, 337, 365, 368, 371, 374–378,
385, 396, 398–400
E-value, 251
Excretion, 2, 23, 38, 100, 106, 339
Experimental methods, 2, 18, 181, 205, 317,
320, 321
Expert review, 39, 41, 45, 48, 49
Expert system, 40, 42, 52, 226
F
Factor analysis, 60, 63, 64, 167
False negative, 40, 287
False positive, 18, 84, 287
Feature extraction, 27, 122, 128–131, 133
Feature selection, 6, 119, 122–124, 126–128,
132–134, 270, 292
Feature Stability, 131
Filter, 123, 124, 126–128, 133, 148, 307
Fingerprints, 57, 68, 111, 121, 128, 130, 134,
175, 247
Food and Drug Administration (FDA), 4, 7, 8,
65, 77, 80, 86–89, 101, 107, 143, 161,
168, 207, 233, 235, 236, 244, 249, 252,
260–264, 267, 268, 272, 281, 311, 398
Force field, 25, 28, 188, 191, 192, 195, 198,
361
Fragments, 38–41, 110, 121, 248, 371–373,
376
G
Gene category, 307
Gene expression, 6, 8, 59, 63, 65–70, 81, 91,
141, 143–148, 150–153, 163, 166, 299,
301, 317
Index
407
Diagnosis, 22, 262
Dibromobisphenol A, 324
DILIrank, 264, 269
DILIscore, 260, 264, 267, 272
Dimensionality, 60, 119, 121, 122, 129, 131,
134, 220
Dimension reduction, 122, 221
Disease comorbidity, 77, 87
Disease etiology, 77
Disease module, 78, 86, 87
Distance to model, 223, 224
Distributed Structure-Searchable Toxicity
(DSS Tox), 107
Distributed Structure-Searchable Toxicity
(EADB), 107, 246, 319
Distribution, 2, 22, 23, 29, 38, 61, 62, 86, 100,
106, 131, 132, 143, 165, 186, 225–227,
238, 241, 264, 289, 290, 339, 354, 361
Docker, 387, 395
Dose-dependent toxicity, 66, 68
Dose response, 301, 302, 305–309
Doublet, 342, 344, 345, 347, 348, 350, 358
DrugBank, 79, 80, 88, 90
Drug development, 4, 8, 52, 58, 77, 163, 216,
252, 260, 264, 265, 272
Drug discovery, 75, 79, 91, 203
Drug-gene associations, 59
Drug induced cardiotoxicity, 6, 75, 90
Drug Induced Liver Injury (DILI), 8, 67, 69,
161, 164, 168, 171–173, 259–272, 399
Drug label, 264
DrugMatrix, 6, 81, 141–155, 161
Drug metabolism, 261, 291
Drug-pathway associations, 59
Drug properties, 164, 261, 272
Drug screening, 70
Drug structures, 59, 68, 146
Drug-target network, 79, 80, 89, 90
DyPLID, 109
E
Ecotoxicological properties, 366
Electron paramagnetic resonance, 343
Electrostatic energy, 325
Electrostatic interaction, 323
Emission scenario documents, 21
Endocrine disrupting chemicals, 8, 199, 317
Endocrine Disruptor Knowledge Base
(EDKB), 107
Endocrine disruptor screening program, 102,
318
Endocrine Disruptor Screening Program in the
21st Century (EDSP21), 7, 318
Energy minimization, 189, 191, 192, 195, 196
Environmental chemical, 3, 8, 141, 181, 249,
279, 281, 285, 292, 360
Environmental contaminants, 337–340, 350,
359
Environment Protection Agency (EPA), 4, 7,
19, 28, 101, 107, 161, 246, 281, 285,
286, 301, 318, 367, 369, 375
Epoxidation, 340, 345, 350, 351, 353, 359
Equilibration, 189–192, 196, 199, 238
Estrogenic activity database, 107, 319
Estrogen receptors alpha, 320
Estrogen receptors beta, 324
Europe, 7, 8, 101, 159, 160, 261, 367,
397, 400
European Chemicals Agency (ECHA), 328,
367, 391
Evaluation, 1, 6–8, 17, 45, 50, 101, 125, 133,
154, 159, 167, 169, 183, 235, 248, 250,
260, 262, 263, 281, 286, 291, 292,
301–303, 337, 365, 368, 371, 374–378,
385, 396, 398–400
E-value, 251
Excretion, 2, 23, 38, 100, 106, 339
Experimental methods, 2, 18, 181, 205, 317,
320, 321
Expert review, 39, 41, 45, 48, 49
Expert system, 40, 42, 52, 226
F
Factor analysis, 60, 63, 64, 167
False negative, 40, 287
False positive, 18, 84, 287
Feature extraction, 27, 122, 128–131, 133
Feature selection, 6, 119, 122–124, 126–128,
132–134, 270, 292
Feature Stability, 131
Filter, 123, 124, 126–128, 133, 148, 307
Fingerprints, 57, 68, 111, 121, 128, 130, 134,
175, 247
Food and Drug Administration (FDA), 4, 7, 8,
65, 77, 80, 86–89, 101, 107, 143, 161,
168, 207, 233, 235, 236, 244, 249, 252,
260–264, 267, 268, 272, 281, 311, 398
Force field, 25, 28, 188, 191, 192, 195, 198,
361
Fragments, 38–41, 110, 121, 248, 371–373,
376
G
Gene category, 307
Gene expression, 6, 8, 59, 63, 65–70, 81, 91,
141, 143–148, 150–153, 163, 166, 299,
301, 317
Index
407