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Exploring QSAR: Fundamentasls and Applications in Chemistry and Biology

DAFTAR ISI

1 Electronic effects on organic reactions 1
1-1 hammett equation 1
1-2 limitations of the hammett equation 3

  • CodeCallNoLokasiKetersediaan
    01021950500059Tersedia
  • Perpustakaan
    Fakultas Farmasi
    Judul Seri
    -
    No. Panggil
    572-2 Han E
    Penerbit ACS Professional Reference Book : Washington, DC.,
    Deskripsi Fisik
    xvii, 557 hal. : ilus. ; 26 cm Index. Hlm. 545-557
    Bahasa
    Indonesia
    ISBN/ISSN
    0-8412-2993-7
    Klasifikasi
    572-2 Han E
    Tipe Isi
    -
    Tipe Media
    -
    Tipe Pembawa
    -
    Edisi
    NULL
    Subyek
    Judul II
    QSAR (Biochemistry)
    Hansch, Corwin I
    Leo, Albert
    Info Detil Spesifik
    -
    Pernyataan Tanggungjawab
  • DAFTAR ISI

    1 Electronic effects on organic reactions 1
    1-1 hammett equation 1
    1-2 limitations of the hammett equation 3
    1-3 through-resonance 5
    1-4 field-inductive effect 9
    1-5 separation of inductive and resonance effects 11
    1-6 yukawa-tsuno equation 14
    1-7 radical constans 15
    1-8 a for substituents attached to phosphorus 16
    1-9 aryl values 16
    1-10 recently formulated electronic parameters 16
    1-11 hammett equation and thermodynamics 18
    1-12 molecular-orbital parameters 19
    1-13 summary 22

    2 Applications of the hammett equation and its extended forms 25
    2-1 introduction 25
    2-2 effects of temperature, pressure, and solvent 26
    2-3 ionization of phenols and thiophenols 29
    2-4 transmission of substituent effects 29
    2-5 solvolysis 35
    2-6 Nucleophilic substitution 43
    2-7 Electrophilic substitution 48
    2-8 Elimination reactions 50
    2-9 Addition reactions 52
    2-10 intramolecular cationic rearrangements 53
    2-11 radical reactions 61
    2-12 oxidation-reduction reactions 63
    2-13 summary 65

    3 Steric effects on organic reactions 69
    3-1 introduction 69
    3-2 taft's approach to steric effects 70
    3-3 modification in the definition of Es 71
    3-4 sterimol parameters 76
    3-5 molecular refractivity as a steric parameter 78
    3-6 comparative molecular-field analysis (CoMFA) 85
    3-7 applications of steric parameters in physical organic chemistry 88
    3-8 summary 92

    4 The Hydrophobic parameter: measurement and calculation 97
    4-1 introduction 97
    4-2 history of partitioning as a hydrophobic parameter 99
    4-3 calculation from other equilibria or other physical constants 100
    4-4 calculation from solute structure 103
    4-5 measurement of octanol-water partition coefficients by shake-flask 118
    4-6 conclusions 121

    5 calculation of octanol-water partition coefficients by fragments 125
    5-1 historical perspectives and development of CLOGP software 125
    5-2 bond environments 129
    5-3 fragment classes 130
    5-4 correction factors 132
    5-5 tautomers 153
    5-6 zwitterions 156
    5-7 ion pairs 158
    5-8 current developments and conclusions 161

    6 QSAR of nonspecific toxicity 169
    6-1 introduction 169
    6-2 QSAR of model systems 170
    6-3 linear QSAR with slopes near 1 173
    6-4 Linear QSAR with slopes less than 1 180
    6-5 Linear QSAR with large intercepts 184
    6-6 Linear QSAR for whole animals 185
    6-7 nonlinear QSAR for nonspecific activity 188
    6-8 Other approaches to nonspecific toxixity 198
    6-9 empirical models of similarity 205
    6-10 reverse hydrophobic effect 206
    6-11 environmental toxicology 206
    6-12 summary 217

    7 QSAR of proteins and enzymes 223
    7-1 model systems 223
    7-2 QSAR of protein-ligand binding 225
    7-3 QSAR of nonspecific enzyme inhibition 229
    7-4 QSAR of specific enzyme-ligand interactions 231
    7-5 summary 287

    8 QSAR in metabolism 299
    8-1 introduction 299
    8-2 phases of drug metabolism 301
    8-3 phase-II processes 309
    8-4 cytochrome P450 binding and induction 311
    8-5 QSAR of microsomal oxidation 324
    8-6 QSAR of microsomal inhibition 329
    8-7 glucuronidation 333
    8-8 sulfation by phenol sulfotransferase (PST) 335
    8-9 conjugation with glycine 337
    8-10 elimination 337
    8-11 summary 343

    9 QSAR of mutagenesis, carcinogenesis, and antitumor drugs 349
    9-1 introduction 349
    9-2 mutagenesis 350
    9-3 carcinogenicity 362
    9-4 cancer chemotheraphy 367
    9-5 summary 383

    10 QSAR of CNS agents 387
    10-1 introduction 387
    10-2 blood-brain barrier (BBB) 388
    10-3 prodrugs 390
    10-4 nonspecific CNS agents 392
    10-5 general anesthetics 396
    10-6 anticonvulsants 397

    11 Microbial QSAR 411
    11-1 introduction 411
    11-2 antiviral QSAR 412
    11-3 antibacterial QSAR 416
    11-4 antiprotozoal QSAR 442
    11-5 antifungal QSAR 446
    11-6 summary 454

    12 Pesticide QSAR 459
    12-1 introduction 459
    12-2 herbicides 462
    12-3 insecticides 485
    12-4 summary 509

    13 Notes on the design of bioactive compounds 513
    13-1 introduction 513
    13-2 bioisosterism 515
    13-3 substituent selection 521
    13-4 building a QSAR 531
    13-5 new lead generation 533
    13-6 regression analysis 535
    13-7 summary 541

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