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Index
ab initio molecular dynamics 227
absorption 271
activated microglia 90
active pharmaceutical ingredients 102
activity 270, 272–274, 277, 284–288, 291
ADMET 40, 71–72
AdmetSAR, DrugBank, and PKKB 52
adsorption 130
aided tools 2
algorithm 408, 410
algorithms 227, 332
antibody 383–384, 387–394, 396–397, 401–403,
406, 412–419, 421, 424–425
anticancer 384, 393, 395–396, 400, 423
antigen 385, 390, 392, 398, 402, 405, 412–417,
423–424
approach 277, 282, 284, 286, 288–289, 291, 293,
299–300
arrangement prediction 120
artificial 416, 418, 421
artificial intelligence 153, 348
artificial neural networks 350
atomistic simulations 233, 321
ATP generation 89
bagging 358
benzalkonium chloride 254
beyond the rule of five 49
binding affinity prediction 120
bioadhesion 128
bioavailability 347
biocompatibility 115
biodistribution 224
bioequivalent 348
blood–brain barrier 87
boosting 358
brain 91
brain microvascular transport 108
brain targeting 102
brain uptake index 95
cancer 384, 386–392, 395–407, 413–415, 418, 420,
424–426
carbomers 131
carrier 269, 274, 276–277, 287–295, 300
cell 390, 393, 395–403, 405–407, 415, 424
cell membranes 95
cellular absorption 31
central nervous system 88
cerebrospinal fluid 88
Cerius2 107
cheminformatics-driven discovery 122
chemotherapy 384, 387–388, 401, 403–404
chitosan 133
choroidal epithelium 91
cisplatin 425
cleavage 393, 396, 402, 415
clinical 385, 389–391, 393, 396–397, 400, 404–405,
413, 421, 423, 425–426
coarse-grained models 234
compatibility testing 250
computational 384, 386, 408–410, 412, 414, 417,
419–420
computational approaches 104, 347
computational drug delivery 4
computational methods 113
computer-aided simulations 71
conjugate 396, 399
conjugation 385, 389, 394–397, 424–425
convection-enhanced diffusion 100
conventional 271–273, 275, 290, 292
conventional techniques in drug delivery 3
croscarmellose sodium 248
cyclodextrins 262
cytotoxic 384, 388–
397, 400–405, 423, 425
deep learning techniques 354
deep neural networks 105
degradation mechanisms 259
delivery 269–283, 287–289, 291–296, 300
dendrimers 113
dendron 122
density functional theory 231
design 270, 274, 280, 287–291, 295–296
DoE design models 165
dose 396
drug 270, 384, 386–397, 399–400, 404, 408–409,
412, 416, 424
drug bioavailability 261
drug delivery systems 108, 319
drug discovery 359
drug efflux transporters 80
https://doi.org/10.1515/9783111208671-018
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drug loading 233
drug solubility 325
drug transporters 79
DrugBank and ChEMBL 52
drug-likeness 40–41
drug–excipient incompatibility 257
drug–nanomaterial interactions 239
dynamic 412
effectiveness 33
efficacy 348
efficiency 290
efficient 389–390, 400, 403, 413, 426
endothelial cells 89
enhanced permeability and retention 20
ensemble methods 358
enthalpy 151
enzyme 395, 413, 418, 424
ependymal cells 91
excipient impurities 259
excipients 247, 351
excipient–excipient compatibility 247
excipient–excipient interaction 256
extracellular matrix 90
extratumoral interstitial space 92
five physicochemical descriptors 41
force fields 228
force-field-based simulations 250
formulation 271, 296
formulation development 348
Gallotannin 99
gellan 139–140
generative models 360
glioblastomas 98
graph neural networks 354
GROMACS 310
GROMOS 229
H-bonding 190
hierarchical clustering analysis 341
high-throughput screening 39
high-throughput virtual screening 156
hybrid methods 227
hybrid simulations 252
hydrophobic 270, 279–280
hydrophobic interactions 120
immunogenicity 385, 392, 419
in silico 293
in silico screening 118
incompatibility 248
innovative 273, 275, 293–294, 296
intelligence 416, 418, 421, 426
interaction 289–290, 348
interactions 230
intermolecular interactions 26
International Pharmaceutical Excipients
Council 248
intravenous 97
invention 300
investigation 271, 274, 276, 289, 294–295, 300
junctinal adhesion molecules 89
kinetic 277, 283, 288
Lennard–Jones potential 309
linker 384, 389–391, 393–396, 399, 402–403, 413,
415–417, 423, 425
Lipinski 41
Lipinski’s Ro5 41
liposomes 224, 270
log P > 5, molecular weight >500, number of
hydrogen donor groups >5, and number of
hydrogen acceptor groups >10 39
lymphoma 385, 389, 397–398, 400, 404–405, 407,
415, 425
machine learning 104, 185, 331, 349
Madin-Darby canine kidney 94
MC simulations 370
medication 271–275, 278, 281–282, 287, 291,
293–294, 300
medicine 399, 418, 425–426
micelle formation dynamics 120
micelles 114
microcrystalline cellulose 254
microfluidics 28
microvasculature 96
microvessels 89
modeling 385, 387, 408, 413–415
molecular docking 119
molecular dynamic simulations 114
molecular dynamics 222, 307
molecular dynamics (MD) simulations 115
438 Index
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molecular modeling 23, 146
molecular simulations 222
molecule 271, 282, 284, 286, 384, 386–387, 391,
396
monoclonal 384, 387, 389, 391, 401, 403, 424–425
monoclonal antibodies 103
Monte Carlo 226
Monte Carlo simulations 222, 235
mucoadhesion 127
mucoadhesive drug 128
multiscale 231
multiscale approaches 27
multiscale simulation approaches 233
Mycobacterium tuberculosis 186
nanoemulsions 113
nanoemulsiying 338
nanomaterials 187, 208
nanomedicine 35, 225, 300
nanomedicines 204–205
nanoparticle 270
nanoparticles 24, 185, 204, 224
nanoscale 224
nanoscale drug delivery systems 225
nanosuspensions 103
NDDS 175
neural networks 350
neuroinflammation 87
neurological disorders 225
novel technique 19
nucleation 28
optimal formulations 255
optimization 141, 147, 149–150, 227, 272, 274,
286–287, 296
optimizing surface functionalities 124
osmotically 377
partial least squares 341
partial least squares regression 196
partially least squares regression 196
patient 272, 274–275, 292–294, 300
PBPK modeling 170
penetration 91
peptidomimetic antibody 101
pericytes 89–90
permeability 347
permeability-surface area 88
pharmaceutical 269–270, 273, 275–276, 284,
294–296, 300
pharmaceutical formulation, 255
pharmaceutical product development 350
phase transitions 226
physicochemical properties 194, 198
polycarbophil 137
polyelectrolyte-coated nanoparticles 314
polymer 411
polymeric micelles 113
polymeric nanoparticles 308
poorly soluble medications 253
prediction 358
principal component analysis 12, 333
prodrugs 352
prognosis 271
protein 386–387, 398–399, 408
protein–protein interaction 48
QbD 163
QSAR 106, 270, 274, 277, 282, 284, 286–288
QSAR models 81
QSPR (quantitative structure–property
relationship) 122
quality by design 6, 164
quality target product profile 166
quantitative estimate of drug-likeness 39
quantitative structure–activity 74
quantitative structure–activity relationship 199
quantitative structure–property relationship 185
quantum 293, 411–412, 417–418
quantum mechanical calculations 124
quantum mechanical (QM) techniques 252
quantum mechanics simulations 118
quantum-mechanics 369
replica exchange MD 227
reticuloendothelial system 21
risk assessment and factor screening 168
rule of five 39, 43
rule of five’ 39
rule of three 43
scalability 27
Schrödinger’s equation 249
self-assembly 29
self-microemulsifying 338
sensitive 274, 297
Index 439
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sensors 223
simulation 270, 274, 276–277, 282, 284, 287,
289–295, 297–300, 385–387, 408, 415–417,
422
simulation software 9
skepticism 252
software 271
solubility 347
stability 274–275, 277–278, 280–283, 287–289, 291,
296, 384, 389–391, 393, 395, 403, 412–415,
417, 419, 424, 426
standardized techniques 34
statistical mechanics 231
storage 258
structure 277, 282, 284, 286–288
surface functionalization 230
tabletability 379
tableting and its simulation 373
target 272, 275, 281, 291
targeted delivery 119
targeting efficiency 24
technologies 31
theranostic agents 35
therapeutic 269
therapeutic agents 88
therapeutic formulations 262
therapy 384, 388, 396, 414, 419, 423
thermal analysis 379
thermodynamics 226
tight junctions 88
TMD-based drug delivery systems 236
toxicity 384, 388, 391, 393–395, 397, 403–404, 424
toxicological 32
transdermal patch product 3
transendothelial electrical resistance 94
transfer learning 356
treatment 272, 274–275, 291, 296, 300, 384,
387–389, 396, 399–400, 406–407, 418,
425–426
tumor 384, 388, 392–397, 400–401, 415–418,
423–425
two-dimensional (2D) nanomaterials 222
US Food and Drug Administration (FDA) 262
validation 365
van der Waals 229
virtual 270
virtual screening 127, 142, 152–155, 226, 362
440 Index
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https://t.me/med1917
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