Index
547
3D-QSAR
approaches, 435
methods, 435, 442, 450
CoMFA (Comparative Molecular Field
Analysis), 435
CoMFA (Comparative Molecular
Fields Analysis), 442
CoMSIA (Comparative Molecular
Similarity Index Analysis), 442
models of 435, 438, 439, 441, 443, 444,
449
kernel-based regression models, 438
regression models, 441
A
Acid catalysis, 305
Amino acid side chain, 261
protonation of, 509
Anticancer antibiotics, 27
activity of, 30
Anti-oxidants,
classification of, 61, 62
enzymatic, 61, 62
non-enzymatic, 61
examples, 71
carotenoids, 71
reactions of, 70
role of, 61
Antitargets, 346, 350
prediction of, 350
B
Basic catalysis, 299, 319
Big Data, 539, 544
Bimolecular nucleophilic substitution, 297
© Springer Science+Business Media Dordrecht 2014
L. Gorb et al. (eds.), Application of Computational Techniques in Pharmacy and Medicine,
Challenges and Advances in Computational Chemistry and Physics 17,
DOI 10.1007/978-94-017-9257-8
Biopharmaceutics Classification System
(BCS), 462
Amidon et al’s classification system, 463
characterization of, 463
classification of API, 464
frameworks of, 479
in FDA guidelines, 465
in silico tools in, 495
in silico type, 479
methodology of, 462
objective of, 495
use in identifying new compounds, 462
validity and applicability of, 465, 494
C
Calcium ions, 271, 281, 282, 285
reaction with anthraquinones, 272
reaction with carbohydrates, 273
Carbohydrates, 274
as ligands, 273
calcium complexes with, 276
dextrorotary type, 282
erythritol, 279
interactions with metal ions, 287
ionic nature of, 281
Cheminformatics, 539, 540
and computational tools, 542
and QSAR modeling studies, 541
apps, 544
conventional type, 542
large scale studies, 542
novel methods, 544
research in, 544
role in data profusion, 540
role of, 543
software tools, 543, 544