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Satya Prakash Gupta
QSAR and Molecular Modeling Studies in Heterocyclic Drugs 1
erschienen Juni 2006
278 Seiten, Gebunden
Springer-Verlag GmbH & Co. KG | ISBN: 3540333789
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| VORWORT | öffnen |
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Preface to the SeriesTopics in Heterocyclic Chemistry presents critical accounts of heterocyclic compounds (cyclic compounds containing at least one heteroatom other than carbon in the ring) ranging from three members to supramolecules. More than 50% of billions of compounds listed in Chemical Abstracts are heterocyclic compounds. The branch of chemistry dealing with these heterocyclic compounds is called heterocyclic chemistry, which is the largest branch of chemistry and as such the chemical l...
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| KLAPPENTEXT | öffnen |
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TOPICS IN HETEROCYCLIC CHEMISTRY QSAR and Molecular Modeling Studies in Heterocyclic Drugs I Volume Editor S. P. Gupta P.R. Duchowicz • E.A. Castro • A.A.Toropov • E. Benfenati - Applications of Flexible Molecular Descriptors in the QSPR-QSAR Study of Heterocyclic Drugs S.C. Basak • D. Mills • B.D. Gute • R. Natarajan- Predicting Pharmacological and Toxicological Activity of Heterocyclic Compounds Using QSAR and Molecular Modeling M.N. Ponnuswamy • M.M. Gromiha • S.M.M. Sony •K. Sara... [weiter lesen] |
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| AUTOR | öffnen |
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Series EditorProf. R. R. Gupta 10A, Vasundhara Colony Lane No. 1, Tonk Road Jaipur-302 018, India rrg_vg@yahoo.co.inVolume EditorProf. Dr. Satya Prakash Gupta Department of Chemistry Birla Institute of Technology and Science Pilani-333 031, India spg@bits-pilani.ac.inEditorial BoardProf. D. Enders RWTH Aachen Institut für Organische Chemie D-52074, Aachen, Germany enders@rwth-aachen.deProf. Steven V. Ley FRS BP 1702 Professor and Head of Organic Chemistry weiter lesen] |
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| INHALTSVERZEICHNIS | öffnen |
Contents
Applications of Flexible Molecular Descriptors in the QSPR-QSAR Study of Heterocyclic...
P. R. Duchowicz • E. A. Castro • A. A. Toropov • E. Benfenati 1
Predicting Pharmacological and Toxicological Activity of Heterocyclic Compounds Using...
S. C. Basak • D. Mills • B. D. Gute • R. Natarajan 39
Conformational Aspects and Interaction Studies of Heterocyclic Drugs
M. N. Ponnuswamy • M. M. Gromiha • S. M. M. Sony • K. Saraboji 81
In silico Studies on PPAR γ Agonistic Heterocyclic Systems
S. Khanna • R. Bahal • P. V. Bharatam 149
QSAR and Molecular Modeling Studies of HIV Protease Inhibitors
R. Garg • B. Bhhatarai 181
Author Index Volumes 1-3 273
Subject Index 275
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Subject Index
AAcetylcholinesterase I 115;II 111, 126
Activated partial thromboplastin time (aPTT) II 7
Adenosine receptor antagonists II 187
ADME I 190
AI 3-37220 173
AIDS I 183
AIDS-associated retrovirus I 186
Aldose reductase inhibitors II 210
3-Amidino-phenylalanine II 25
Amines II 85
- , aromatic/heteroaromatic II 99
- , mutagenicity I 56
Amino acids I 9, 17
Amino isoquinolines II 29
Aminodiols I 240
Aminoiminomethyl piperidines II 41
Aminophenol II 19
Anti-cocaine catalytic antibodies II 112, 125
Anti-diabetic agents I 149
Antiepileptic agents II 199
Antifungal agents II 224
Anti-HIV agents II 214
Anti-HIV-1 activity I 2
- potencies, HFG/GAO I 26
Anti-infective agents II 214
Anti-inflammatory agents II 177
Antistatin II 6
Antithrombotic drugs II 1
Aqueous solubility I 2
Arbitrary molecular similarity I 40
Argatroban II 35
N 2-Aroylanthranilamides II 12
Artificial neural network (ANN) II 63
Aryl hydrocarbon receptor I 54
Arylquinolines I 115
ATPase inhibitors II 197
Azepines I 102
BB 3 LYP II 113
Benzazepinone II 263
Benzodiazepines I 102
Benzopyrrolidinone derivatives II 29
Benzothiazepines I 103;II 249
Benzoxazinones II 1, 28, 75
Benzoylamine benzoic acid (BABA) I 166
Benzoylecgonine II 110
1-Benzyl-3-(5-hydroxymethyl-2-furyl) indazole II 46
Biculine I 114
Bisbenzamidine isoxazoline II 20
Blood clots II 1
Butyrylcholinesterase II 108, 111
CCalcium channel blockers II 249
Carboxypiperidine 197
Carcinogenic potential I 2
Catalytic antibody, anti-cocaine II 108, 112, 125
Catalytic triad II 3
Charge relay system II 3
Chloramphenicol-3-palmitate 185
Chymotrypsin II 5
Clebopride I 86
Coagulation cascade II 4
Cocaine II 108
Cocaine benzoyl ester II 119
Cocaine metabolism II 110
Combinatorial design I 42
Comparative molecular field analysis (CoMFA) I 158, 192; II 8, 34, 63, 92
Comparative molecular similarity index analysis (CoMSIA) I 192; II 9, 63
Computer aided drug design (CADD) I 192
Conformation I 81
Connectivity indices I 11
COX-2 I 62, 132
- , inhibition, imidazoles I 62
Cryptaustoline/cryptowoline I 115
Crystal structures I 81
Cyclic 3, 5-nucleoside phosphates I 84
Cycloheptane I 104
Cyclohexanones I 91
Cyclooxygenase inhibitors II 177
Cyclooxygenase-2 (COX-2) I 62, 132
DDEET I 73
Deoxynojirimycin I 97
Descriptors II 85, 88
Diabetes mellitus, type 2 I 149
Diarylheterocyclic inhibitors I 132
Diarylimidazoles I 62
Diaryloxypyridines II 18
2, 6-Diarylpiperidines I 93
Diastereoisomerism, polychiral I 71
Diazepines I 102
Dibenzofuran I 54
- , receptor binding affinity I 54
Dibenzopyrrocoline alkaloids I 115
Dihydrofolate reductase inhibition I 21
Dihydropyranones I 195
1, 4-Dihydropyridines II 249, 253
Dihydropyrimidines II 249
Diltiazem II 249, 251
Diniconazole I 47, 72
Diols I 240
DMP 450 I 256
DNA-dependent DNA polymerase II 58
DNA-RNA bases I 18
Drug-enzyme interaction II 56
Drug-receptor interactions, forces I 85
DX-9065 a II 7
Dynamicin A I 114
EEcgonine methyl ester II 110
Efavirenz II 58
Eicosapentaenoic acid I 167
Eicosonoids I 149
Epidermal growth factor II 4
Erectile dysfunction I 136
Estrogen receptor I 66
Extrinsic tenase II 4
FFactor Xa II 1
- inhibitors I 97
Farglitazar I 165
Fluorobenzaldehyde I 155
GGABA agonist I 114
Gating machinery II 250
Genetic function approximation regression (GFAR) I 252
Glitazones I 71, 154
Graph of atomic orbitals (GAO) I 21
Guanine nucleotide binding proteins II 250
Guanosine monophosphate I 136, 137
HHammett's constant II 1
Heparins (LMWHs) II 6
HEPT II 58
- derivatives I 27
Heterocycles II 1
Heterodiazepine I 102
Hierarchical molecular overlay I 71
Hierarchical quantitative structure-activity relationship (HiQSAR) I 40, 45
Histamine (H 1) antagonists II 193
HIV I 26, 185
HIV protease (HIVPR) I 186
- - inhibitors (HIVPI) I 182, 188
HIV-1 II 58
- , drug-resistant mutant II 59
HIV-1 RT.NNRTIs II 61
Hologram QSAR II 63
HTLV-III I 185
Human aldose reductase I 115
Hydrogen-filled graph I 20
Hydrolysis mechanism II 108
Hymenialdisine I 108
Hyperglycemia I 168
Hypertriglyceridemia I 168
IIbuprofen I 84
Imidazole-4-acetic acid I 113
Imidazoles I 62, 113
Indole/benzoimidazole-5-carboxamidines II 14, 35
Indoles I 114
Indoloquinoline I 115
Inositol phosphates I 84
Insulin resistance I 149, 151
Insulin sensitizers I 151
Intrinsic tenase II 4
Isoxazoles I 113
Isoxazoline derivatives II 20
KK-201 I 108
Kohonen map II 93
LLactoyl choline I 84
LCCI I 11
LCXCT I 11
Lee-Yang-Parr correlation functional (B 3 LYP) II 113
LINGO I 31
Local graph invariants I 20
Lopinavir I 256
MMetabolic disorders II 201
Methyl acetate, model of cocaine methyl ester II 118
Methylchroman-2-carboxylic acids I 156
MM 2 I 74
Molar absorption coefficient, DNA-RNA bases I 18
Molecular connectivity theory (MCT) I 11
Molecular descriptors I 44
Molecular docking I 149, 166
Molecular similarity, analog selection I 69
-, -, tailored approach I 67
Molecular similarity spaces I 66
Molecular simulations II 56
Morphine I 84
Mosquito repellents, overlay I 72
Mutagenicity I 2; II 85
-, amines I 56
-, GAO models I 31
Mutant protease I 256
NN α -tosyl-L-arginine methyl ester (TAME) II 37
Na-tosylated 3-amidinophenylalanyl piperidide (3-TAPA) II 46
Naphthalenosulphonamide II 30
Neural network II 85
Neuropeptide Y 5 receptor antagonists II 203
Nevirapine II 58
Nifedipine II 249
Nitric oxide I 137
Nitric oxide synthase inhibitors II 183
Nitrosamines I 90
Non-nucleoside reverse transcriptase inhibitor (NNRTIs) II 56
Non-peptidic inhibitors (NPPIs) I 190
Norcocaine II 110
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