Cell wall, 40, 129, 307, 309, 312–316, 320,
322, 324–326
Chemical databases, 145, 146, 148, 234
Chemical space, 25, 47, 48, 72, 221, 230, 256,
263, 336
Chemogenomics, 72, 289
Chemoinformatics, 145, 160, 247, 250, 256,
264, 333
Chlorpromazine, 327, 330
Chronic myeloid leukemia, 113
Clarithromycin, 326, 330
Classification type, 3
Clinical trials, 45, 64, 179, 215, 223, 255, 257,
258, 263, 273, 286, 288, 313, 320, 324,
328, 332, 333, 366
Clofazimine, 311, 327, 329, 336
Cofactors, 40, 41, 43, 183, 186, 194, 230, 262
Combinatorial drug design, 106
Combinatorial library, 260, 331
Complementarity methods, 111
Computational alchemy, 272, 273
Computational methods, 2, 3, 14, 18, 56, 155,
221, 225, 234, 241, 286, 295, 330, 331,
349, 388
Computer-aided drug design, 30, 32, 330–333,
336
Configurational entropy, 152, 155–157
Conformational energy, 8
Conformational ensembles, 5, 9
Conformational sampling, 4, 5, 42, 111
Consensus, 111, 147–150, 153, 379
Consensus scoring, 149, 150
Contezolid, 333, 334
Covalent inhibitors, 128, 129, 315
Cross correlation, 376, 389
Cryo electron microscopy, 375, 376
Crystal structure, 41–43, 116–121, 123, 125,
140, 141, 143, 145, 147–149, 153, 158,
159, 180, 182, 185–187, 192, 194, 195,
199, 201–203, 205–208, 210, 213–215,
226, 229, 230, 262, 263, 273, 274, 280,
291, 313–315, 319–322, 324, 328, 330,
387
Cyclopropane synthase, 26, 40, 311, 314, 331
Cytochrome b, 319
Cytochrome bc1 Complex, 319, 334
Cytochrome p450, 45, 224
D
Dasatinib, 16
Databases, 3, 32, 48, 106, 145–148, 224, 234,
257, 264, 272, 285, 312, 323, 332, 349,
351, 360, 361
Decaprenylphosphoryl-b-d-ribofuranose 2′oxidase, 313
D,D-transpeptidase, 311, 317, 325, 326, 328
Delpazolid, 333, 334
De Novo ligand design, 32, 47
Deoxyribonucleic acid, 26, 124, 186, 189, 224,
247–251, 275, 286, 311, 321, 322, 325,
326, 330, 331, 334, 358
Descriptor, 26, 35, 41, 73, 74, 138, 209, 210,
213, 241, 242, 256, 258, 260, 283, 287,
290, 331, 356
Desolvation, 147, 276, 290
DevR, 317, 318
DevS, 317, 325
Dielectric constant, 9, 227, 232, 283
Dihedral, 227, 281
Dihydroorotate dehydrogenase, 177, 189, 195,
214
Disease pathway, 47
Dissociation constant, 6, 137, 138
3D model, 387, 388
DNA gyrase, 321, 326
Domain, 57, 58, 61, 62, 119, 120, 122, 126,
133, 138, 144, 180, 182–185, 187, 194,
196, 230, 276, 285, 323, 347, 378, 390
3D pharmacophores, 31
3D quantitative structure-activity relationship,
73
Drug binding, 2, 4, 5, 14, 16–18, 224, 227,
240, 322
Drug design, 6, 9, 25, 26, 30, 32, 39, 41, 47,
48, 56, 57, 59–61, 64, 65, 89, 106, 109,
113, 130, 150, 160, 161, 177, 179, 184,
199, 202, 223, 225, 240–243, 260–262,
264, 271, 273, 279, 282, 283, 295, 307,
314, 315, 317, 318, 320, 323, 330, 333,
336, 376
Drug discovery programs, 4, 290
Druggable target, 65, 177, 189, 307, 309,
312–315, 317–320, 322–325, 331, 332,
377
Drug repositioning, 47, 289, 366
Drug resistance, 1–4, 15–18, 40, 64, 65, 72, 75,
98, 107, 275, 307, 311, 312, 336
1D sequence data, 3
E
E.coli, 120, 121, 184, 316, 317, 378
Electron densities, 35, 117, 141, 142, 203, 238
Electron microscopy data bank, 375, 378, 379,
389, 391, 392, 394
Electrostatic, 6, 8–11, 35, 37, 38, 56, 58, 137,
139, 147, 152, 158, 159, 211, 212,
402
Index
322, 324–326
Chemical databases, 145, 146, 148, 234
Chemical space, 25, 47, 48, 72, 221, 230, 256,
263, 336
Chemogenomics, 72, 289
Chemoinformatics, 145, 160, 247, 250, 256,
264, 333
Chlorpromazine, 327, 330
Chronic myeloid leukemia, 113
Clarithromycin, 326, 330
Classification type, 3
Clinical trials, 45, 64, 179, 215, 223, 255, 257,
258, 263, 273, 286, 288, 313, 320, 324,
328, 332, 333, 366
Clofazimine, 311, 327, 329, 336
Cofactors, 40, 41, 43, 183, 186, 194, 230, 262
Combinatorial drug design, 106
Combinatorial library, 260, 331
Complementarity methods, 111
Computational alchemy, 272, 273
Computational methods, 2, 3, 14, 18, 56, 155,
221, 225, 234, 241, 286, 295, 330, 331,
349, 388
Computer-aided drug design, 30, 32, 330–333,
336
Configurational entropy, 152, 155–157
Conformational energy, 8
Conformational ensembles, 5, 9
Conformational sampling, 4, 5, 42, 111
Consensus, 111, 147–150, 153, 379
Consensus scoring, 149, 150
Contezolid, 333, 334
Covalent inhibitors, 128, 129, 315
Cross correlation, 376, 389
Cryo electron microscopy, 375, 376
Crystal structure, 41–43, 116–121, 123, 125,
140, 141, 143, 145, 147–149, 153, 158,
159, 180, 182, 185–187, 192, 194, 195,
199, 201–203, 205–208, 210, 213–215,
226, 229, 230, 262, 263, 273, 274, 280,
291, 313–315, 319–322, 324, 328, 330,
387
Cyclopropane synthase, 26, 40, 311, 314, 331
Cytochrome b, 319
Cytochrome bc1 Complex, 319, 334
Cytochrome p450, 45, 224
D
Dasatinib, 16
Databases, 3, 32, 48, 106, 145–148, 224, 234,
257, 264, 272, 285, 312, 323, 332, 349,
351, 360, 361
Decaprenylphosphoryl-b-d-ribofuranose 2′oxidase, 313
D,D-transpeptidase, 311, 317, 325, 326, 328
Delpazolid, 333, 334
De Novo ligand design, 32, 47
Deoxyribonucleic acid, 26, 124, 186, 189, 224,
247–251, 275, 286, 311, 321, 322, 325,
326, 330, 331, 334, 358
Descriptor, 26, 35, 41, 73, 74, 138, 209, 210,
213, 241, 242, 256, 258, 260, 283, 287,
290, 331, 356
Desolvation, 147, 276, 290
DevR, 317, 318
DevS, 317, 325
Dielectric constant, 9, 227, 232, 283
Dihedral, 227, 281
Dihydroorotate dehydrogenase, 177, 189, 195,
214
Disease pathway, 47
Dissociation constant, 6, 137, 138
3D model, 387, 388
DNA gyrase, 321, 326
Domain, 57, 58, 61, 62, 119, 120, 122, 126,
133, 138, 144, 180, 182–185, 187, 194,
196, 230, 276, 285, 323, 347, 378, 390
3D pharmacophores, 31
3D quantitative structure-activity relationship,
73
Drug binding, 2, 4, 5, 14, 16–18, 224, 227,
240, 322
Drug design, 6, 9, 25, 26, 30, 32, 39, 41, 47,
48, 56, 57, 59–61, 64, 65, 89, 106, 109,
113, 130, 150, 160, 161, 177, 179, 184,
199, 202, 223, 225, 240–243, 260–262,
264, 271, 273, 279, 282, 283, 295, 307,
314, 315, 317, 318, 320, 323, 330, 333,
336, 376
Drug discovery programs, 4, 290
Druggable target, 65, 177, 189, 307, 309,
312–315, 317–320, 322–325, 331, 332,
377
Drug repositioning, 47, 289, 366
Drug resistance, 1–4, 15–18, 40, 64, 65, 72, 75,
98, 107, 275, 307, 311, 312, 336
1D sequence data, 3
E
E.coli, 120, 121, 184, 316, 317, 378
Electron densities, 35, 117, 141, 142, 203, 238
Electron microscopy data bank, 375, 378, 379,
389, 391, 392, 394
Electrostatic, 6, 8–11, 35, 37, 38, 56, 58, 137,
139, 147, 152, 158, 159, 211, 212,
402
Index