General AMBER Force Field (GAFF), 25, 28,
191, 198, 199
General data protection regulation (GDPR),
397
General Force Field (CGenFF), 25
Genetic algorithms, 125, 127
Genomics, 1, 6, 23, 57, 58, 70, 91, 154, 155,
161, 163, 166, 301
Github, 5, 154, 169, 387
Global model, 38, 109
G-protein-coupled receptor (GPCR), 290
Green toxicology, 104
GROningen MAchine for Chemical
Simulations (GROMACS), 185–188,
190
Group Factor Analysis (GFA), 61, 62, 66–68,
70
50% Growth Inhibition (GI50), 59
GWAS catalog, 82, 84
H
Halogen bond, 323, 324, 327
Hammet parameters, 351
Hartree-Fock, 24
Hepatotoxicity, 41, 50, 51, 260–267, 271, 272,
370
High content imaging, 309
High Throughput Screening (HTS), 18, 19,
146, 272, 280, 293, 318
Homology model, 29, 109, 187, 191, 192, 194,
198, 199, 201, 320
4'-HO-BDE 121, 318
4'-HO-2,3',4,5',6-pentabrominated diphenyl
ether, 317, 327
HTTK, 309
Human androgen receptor, 325, 326
Human toxicity, 162, 163, 281, 288–291, 293,
294, 300, 367
Human transthyretin, 27, 318, 327
Hybrid and ensemble feature, 126
Hydrogen atom transfer, 347
Hydrogen bond, 189, 191, 237, 320, 323–327
Hydrophobic interaction, 323, 327
Hydroxylation, 337, 340, 345–351, 354–359
I
Immune reactions, 266
Implicit solvation models, 344
Incidence, 262, 263, 267
Individual prediction, 216, 217
Information density, 223–225
In silico, 8, 9, 15, 18–23, 28, 29, 31, 37–42, 45,
48–50, 52, 91, 100–103, 106, 107,
110–112, 120, 130, 159, 161, 176, 182,
201, 217, 222, 229, 236, 244, 250, 252,
272, 281, 291, 300–302, 337, 365, 383,
385–389, 391, 392, 395, 396, 398, 400
Integrated approach, 42, 367
Integrated testing strategy, 400
Intermediates, 339, 344–346, 359
Interoperable, 392
In vitro, 2–4, 7, 8, 18, 23, 29, 30, 39, 42, 44,
48, 50–52, 59, 69, 91, 101–103, 107,
109, 110, 120, 144, 159, 161, 163, 164,
167–172, 176, 181, 182, 244, 250, 279,
281, 286, 288–291, 293, 294, 299, 301,
302, 308–311, 337, 340, 341, 352, 353,
355–357, 359, 386, 398, 400
In Vitro-In Vivo Extrapolation (IVIVE), 18,
169, 170, 173, 250, 309
In vivo, 2–4, 8, 17, 18, 23, 39, 42, 48, 50, 91,
101–103, 106, 107, 120, 141, 142, 144,
145, 161, 163, 164, 167, 169–172, 181,
182, 244, 250, 267, 279–281, 286–291,
293, 294, 299, 302, 304, 309–311, 337,
340, 341, 357, 367, 386
Ionization potential, 351, 359
Ipso-substitution pathway, 359, 360
J
Japan, 8, 317, 367
K
Keto-enol tautomerism, 355, 357
Key event, 44, 301
Kinetic isotope effects, 348
K-nearest neighbor, 376
L
Labelling, 374, 395
Latent Dirichlet Allocation (LDA), 60, 61
50% Lethal Concentration (LC50), 59, 65
Library of Integrated Network-Based Cellular
Signatures (LINCS), 70, 81, 176
Ligand binding domain, 201, 282, 283, 320
Ligand-protein docking, 104
Linear discriminant analysis, 131
Lipophilicity, 44, 264–266
Liver damage, 261
Liver microsomes, 341, 355
LiverTox, 267
Liver toxicity knowledge base, 107, 163, 261
408
Index
191, 198, 199
General data protection regulation (GDPR),
397
General Force Field (CGenFF), 25
Genetic algorithms, 125, 127
Genomics, 1, 6, 23, 57, 58, 70, 91, 154, 155,
161, 163, 166, 301
Github, 5, 154, 169, 387
Global model, 38, 109
G-protein-coupled receptor (GPCR), 290
Green toxicology, 104
GROningen MAchine for Chemical
Simulations (GROMACS), 185–188,
190
Group Factor Analysis (GFA), 61, 62, 66–68,
70
50% Growth Inhibition (GI50), 59
GWAS catalog, 82, 84
H
Halogen bond, 323, 324, 327
Hammet parameters, 351
Hartree-Fock, 24
Hepatotoxicity, 41, 50, 51, 260–267, 271, 272,
370
High content imaging, 309
High Throughput Screening (HTS), 18, 19,
146, 272, 280, 293, 318
Homology model, 29, 109, 187, 191, 192, 194,
198, 199, 201, 320
4'-HO-BDE 121, 318
4'-HO-2,3',4,5',6-pentabrominated diphenyl
ether, 317, 327
HTTK, 309
Human androgen receptor, 325, 326
Human toxicity, 162, 163, 281, 288–291, 293,
294, 300, 367
Human transthyretin, 27, 318, 327
Hybrid and ensemble feature, 126
Hydrogen atom transfer, 347
Hydrogen bond, 189, 191, 237, 320, 323–327
Hydrophobic interaction, 323, 327
Hydroxylation, 337, 340, 345–351, 354–359
I
Immune reactions, 266
Implicit solvation models, 344
Incidence, 262, 263, 267
Individual prediction, 216, 217
Information density, 223–225
In silico, 8, 9, 15, 18–23, 28, 29, 31, 37–42, 45,
48–50, 52, 91, 100–103, 106, 107,
110–112, 120, 130, 159, 161, 176, 182,
201, 217, 222, 229, 236, 244, 250, 252,
272, 281, 291, 300–302, 337, 365, 383,
385–389, 391, 392, 395, 396, 398, 400
Integrated approach, 42, 367
Integrated testing strategy, 400
Intermediates, 339, 344–346, 359
Interoperable, 392
In vitro, 2–4, 7, 8, 18, 23, 29, 30, 39, 42, 44,
48, 50–52, 59, 69, 91, 101–103, 107,
109, 110, 120, 144, 159, 161, 163, 164,
167–172, 176, 181, 182, 244, 250, 279,
281, 286, 288–291, 293, 294, 299, 301,
302, 308–311, 337, 340, 341, 352, 353,
355–357, 359, 386, 398, 400
In Vitro-In Vivo Extrapolation (IVIVE), 18,
169, 170, 173, 250, 309
In vivo, 2–4, 8, 17, 18, 23, 39, 42, 48, 50, 91,
101–103, 106, 107, 120, 141, 142, 144,
145, 161, 163, 164, 167, 169–172, 181,
182, 244, 250, 267, 279–281, 286–291,
293, 294, 299, 302, 304, 309–311, 337,
340, 341, 357, 367, 386
Ionization potential, 351, 359
Ipso-substitution pathway, 359, 360
J
Japan, 8, 317, 367
K
Keto-enol tautomerism, 355, 357
Key event, 44, 301
Kinetic isotope effects, 348
K-nearest neighbor, 376
L
Labelling, 374, 395
Latent Dirichlet Allocation (LDA), 60, 61
50% Lethal Concentration (LC50), 59, 65
Library of Integrated Network-Based Cellular
Signatures (LINCS), 70, 81, 176
Ligand binding domain, 201, 282, 283, 320
Ligand-protein docking, 104
Linear discriminant analysis, 131
Lipophilicity, 44, 264–266
Liver damage, 261
Liver microsomes, 341, 355
LiverTox, 267
Liver toxicity knowledge base, 107, 163, 261
408
Index