InhA, 311, 314, 325, 331
Inhibition constant, 18, 225, 227, 317
Inhibitory action, 2, 181
Interaction energies, 10, 35, 39, 41, 62, 138,
144, 147, 158, 213, 226, 228, 232, 233,
236, 238, 239, 243, 277, 290
Intermolecular, 35, 226, 227, 240, 350
Intracellular, 119, 182, 197, 307, 316, 317,
319, 321, 332, 334
Intra molecular interactions, 58
Inverse quantitative structure–activity
relationship, 71, 74
Ionic bond, 31
Ionization states, 28, 111
Irreversible, 128, 229, 230
Isocitrate lyase, 319, 325
Isoniazid, 75, 98–100, 309, 311, 314, 330
IspD, 314, 325
IUPAC convention, 85
K
KatG, 314
Kinetic energy, 5
L
L,D-transpeptidase, 311, 317, 325, 326
Lead molecule, 160, 179, 207, 208, 214, 215,
248, 258, 261, 272, 276, 285, 286, 289
Lead optimization, 4, 25, 32, 48, 145, 207, 259,
323, 350
Leucyl-tRNAsynthetase, 319
Levofloxacin, 311, 326, 330
Ligand, 2, 4, 6–11, 14, 17, 26–29, 32–35,
37–41, 43–45, 47, 48, 55, 58–60, 62,
64, 65, 109–111, 113–115, 117, 118,
123–127, 129–140, 142–144, 146–161,
182, 185, 187, 209, 213, 215, 221, 222,
224–228, 230–234, 236–239, 241–243,
258–261, 263, 264, 271, 272, 274–279,
282–291, 295, 315, 316, 322, 330, 331,
347, 349, 350, 356, 358, 360–362, 367,
369, 370, 375, 377, 392, 394
Ligand-based, 27, 32, 35, 40, 41, 43, 45, 48,
150, 242, 287, 288, 323, 330, 331
Ligand-based pharmacophore model, 32, 35,
40, 41, 43, 45, 48, 331
Ligandscout, 37
Linear interaction energy, 10
Linezolid, 311, 326, 330, 336
Lipoamide dehydrogenase, 320
Lipophilicity, 148, 210, 224, 258
Lock-and-key, 115, 135, 136
M
Machine learning, 3, 59, 221, 224, 226,
240–243, 289, 336, 356
Macozinone, 333, 334
Malaria, 178–180, 184, 185, 190, 206, 282,
328
Malate synthase, 319, 325
Mapreduce, 352–359, 370
Mechanism of drug resistance, 2
Medicinal chemists, 4, 29, 30, 256, 257, 260
Membrane permeability, 148, 223
Menaquinone, 323, 327, 330
Meropenem, 311, 317, 326, 328, 329, 336
Metabolic control analysis, 113
Metabolizing enzymes, 3, 224
Metabolomics, 109
Metastable, 159
Metformin, 327, 329
Metronidazole, 327
Michaelis constant, 18
Micromolar, 198, 201, 209, 262, 318, 320
Minimum common bioactive sub-structure,
332
Minimum energy, 7, 150
Minimum inhibitory concentration, 75, 90, 321
Mitochondrial, 183, 189, 191, 194, 195, 214,
327, 329
MM-GBSA, 9, 14, 16, 17, 123, 152, 207, 214,
227, 231, 238
MM-PBSA, 9, 14, 16, 17, 152, 154–157, 227,
231
MmpL3, 314, 335
Modulators, 248, 256, 257, 264
Molecular activity index, 79
Molecular alignment, 35
Molecular docking, 4, 26, 73, 150, 179, 181,
182, 184, 186, 201, 205, 207, 209, 210,
213, 214, 228–230, 234, 276, 285, 315,
317, 322, 323, 331, 332, 347, 350, 351,
363, 367, 371
Molecular dynamic simulations, 318
Molecular graph, 74, 76–79, 81, 85, 89, 93, 94,
97, 100
Molecular mechanics, 9, 138, 152, 155, 281,
283, 356, 358
Molecular Orbital PACkage (MOPAC), 360,
363
Molecular priority score, 71, 75, 80, 90, 91, 96,
106
Molecular recognition, 158, 159, 179, 240
Molecular similarities, 28, 39
Molecular structural information file, 95
404
Index
Inhibition constant, 18, 225, 227, 317
Inhibitory action, 2, 181
Interaction energies, 10, 35, 39, 41, 62, 138,
144, 147, 158, 213, 226, 228, 232, 233,
236, 238, 239, 243, 277, 290
Intermolecular, 35, 226, 227, 240, 350
Intracellular, 119, 182, 197, 307, 316, 317,
319, 321, 332, 334
Intra molecular interactions, 58
Inverse quantitative structure–activity
relationship, 71, 74
Ionic bond, 31
Ionization states, 28, 111
Irreversible, 128, 229, 230
Isocitrate lyase, 319, 325
Isoniazid, 75, 98–100, 309, 311, 314, 330
IspD, 314, 325
IUPAC convention, 85
K
KatG, 314
Kinetic energy, 5
L
L,D-transpeptidase, 311, 317, 325, 326
Lead molecule, 160, 179, 207, 208, 214, 215,
248, 258, 261, 272, 276, 285, 286, 289
Lead optimization, 4, 25, 32, 48, 145, 207, 259,
323, 350
Leucyl-tRNAsynthetase, 319
Levofloxacin, 311, 326, 330
Ligand, 2, 4, 6–11, 14, 17, 26–29, 32–35,
37–41, 43–45, 47, 48, 55, 58–60, 62,
64, 65, 109–111, 113–115, 117, 118,
123–127, 129–140, 142–144, 146–161,
182, 185, 187, 209, 213, 215, 221, 222,
224–228, 230–234, 236–239, 241–243,
258–261, 263, 264, 271, 272, 274–279,
282–291, 295, 315, 316, 322, 330, 331,
347, 349, 350, 356, 358, 360–362, 367,
369, 370, 375, 377, 392, 394
Ligand-based, 27, 32, 35, 40, 41, 43, 45, 48,
150, 242, 287, 288, 323, 330, 331
Ligand-based pharmacophore model, 32, 35,
40, 41, 43, 45, 48, 331
Ligandscout, 37
Linear interaction energy, 10
Linezolid, 311, 326, 330, 336
Lipoamide dehydrogenase, 320
Lipophilicity, 148, 210, 224, 258
Lock-and-key, 115, 135, 136
M
Machine learning, 3, 59, 221, 224, 226,
240–243, 289, 336, 356
Macozinone, 333, 334
Malaria, 178–180, 184, 185, 190, 206, 282,
328
Malate synthase, 319, 325
Mapreduce, 352–359, 370
Mechanism of drug resistance, 2
Medicinal chemists, 4, 29, 30, 256, 257, 260
Membrane permeability, 148, 223
Menaquinone, 323, 327, 330
Meropenem, 311, 317, 326, 328, 329, 336
Metabolic control analysis, 113
Metabolizing enzymes, 3, 224
Metabolomics, 109
Metastable, 159
Metformin, 327, 329
Metronidazole, 327
Michaelis constant, 18
Micromolar, 198, 201, 209, 262, 318, 320
Minimum common bioactive sub-structure,
332
Minimum energy, 7, 150
Minimum inhibitory concentration, 75, 90, 321
Mitochondrial, 183, 189, 191, 194, 195, 214,
327, 329
MM-GBSA, 9, 14, 16, 17, 123, 152, 207, 214,
227, 231, 238
MM-PBSA, 9, 14, 16, 17, 152, 154–157, 227,
231
MmpL3, 314, 335
Modulators, 248, 256, 257, 264
Molecular activity index, 79
Molecular alignment, 35
Molecular docking, 4, 26, 73, 150, 179, 181,
182, 184, 186, 201, 205, 207, 209, 210,
213, 214, 228–230, 234, 276, 285, 315,
317, 322, 323, 331, 332, 347, 350, 351,
363, 367, 371
Molecular dynamic simulations, 318
Molecular graph, 74, 76–79, 81, 85, 89, 93, 94,
97, 100
Molecular mechanics, 9, 138, 152, 155, 281,
283, 356, 358
Molecular Orbital PACkage (MOPAC), 360,
363
Molecular priority score, 71, 75, 80, 90, 91, 96,
106
Molecular recognition, 158, 159, 179, 240
Molecular similarities, 28, 39
Molecular structural information file, 95
404
Index