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[资源] ★★★★2015超级贴二〇五二《Molecular Drug Properties》

书名Molecular Drug Properties
作者Raimund Mannhold
页数504
出版社wiley
ISBN 978-3-527-31755-4Contents
List of Contributors XIX
Preface XXIII
A Personal Foreword XXV
I Introduction
1 A Fresh Look at Molecular Structure and Properties 3
Bernard Testa, Giulio Vistoli, and Alessandro Pedretti
1.1 Introduction 3
1.2 Core Features: The Molecular “Genotype” 5
1.2.1 The Argument 5
1.2.2 Encoding the Molecular “Genotype” 6
1.3 Observable and Computable Properties: The Molecular “Phenotype” 6
1.3.1 Overview 6
1.3.2 Equilibria 8
1.3.3 Stereoelectronic Features 9
1.3.4 Recognition Forces and Molecular Interaction Fields (MIFs) 9
1.3.5 Macroscopic Properties 9
1.4 Molecular Properties and their Adaptability: The Property Space of
Molecular Entities 10
1.4.1 Overview 10
1.4.2 The Versatile Behavior of Acetylcholine 11
1.4.3 The Carnosine–Carnosinase Complex 15
1.4.4 Property Space and Dynamic QSAR Analyses 19
1.5 Conclusions 21
2 Physicochemical Properties in Drug Profi ling 25
Han van de Waterbeemd
2.1 Introduction 26
2.2 Physicochemical Properties and Pharmacokinetics 28
2.2.1 DMPK 28
2.2.2 Lipophilicity – Permeability – Absorption 28
VII
Molecular Drug Properties. Measurement and Prediction. R. Mannhold (Ed.)
Copyright © 2008 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
ISBN: 978-3-527-31755-4
VIII Contents
2.2.3 Estimation of Volume of Distribution from Physical Chemistry 30
2.2.4 PPB and Physicochemical Properties 30
2.3 Dissolution and Solubility 30
2.3.1 Calculated Solubility 32
2.4 Ionization (pKa) 32
2.4.1 Calculated pKa 33
2.5 Molecular Size and Shape 33
2.5.1 Calculated Size Descriptors 33
2.6 H-bonding 34
2.6.1 Calculated H-bonding descriptors 34
2.7 Lipophilicity 35
2.7.1 Calculated log P and log D 37
2.8 Permeability 37
2.8.1 Artifi cial Membranes and PAMPA 37
2.8.1.1 In Silico PAMPA 39
2.8.2 IAM, Immobilized Liposome Chromatography (ILC), Micellar
Electrokinetic Chromatography (MEKC) and Biopartitioning Micellar
Chromatography (BMC) 39
2.8.3 Liposome Partitioning 39
2.8.4 Biosensors 40
2.9 Amphiphilicity 40
2.10 Drug-like Properties 40
2.11 Computation versus Measurement of Physicochemical Properties 42
2.11.1 QSAR Modeling 42
2.11.2 In Combo: Using the Best of two Worlds 42
2.12 Outlook 43
II Electronic Properties and H-Bonding
3 Drug Ionization and Physicochemical Profi ling 55
Alex Avdeef
3.1 Introduction 55
3.1.1 Absorption, the Henderson–Hasselbalch Equation and the pH-partition
Hypothesis 56
3.1.2 “Shift-in-the-pKa” 57
3.2 Accurate Determination of Ionization Constants 58
3.2.1 Defi nitions – Activity versus Concentration Thermodynamic Scales 58
3.2.2 Potentiometric Method 60
3.2.3 pH Scales 60
3.2.4 Cosolvent Methods 60
3.2.5 Recent Improvements in the Potentiometric Method Applied to
Sparingly Soluble Drugs 61
3.2.6 Spectrophotometric Measurements 61
3.2.7 Use of Buffers in UV Spectrophotometry 62
3.2.8 pKa Prediction Methods and Software 63
Contents IX
3.2.9 Tabulations of Ionization Constants 63
3.3 “Octanol” and “Membrane” pKa in Partition Coeffi cients
Measurement 63
3.3.1 Defi nitions 64
3.3.2 Shape of the Log Doct–pH Lipophilicity
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2015-08-03 22:56:01, 4.19 M