Contributors xi
Series Preface xvii
Preface xix
Part A: Introduction 1
1 Drug Discovery and Development: The Role of NMR
Jeremy R. Everett 3
Part B: NMR Theory & Experimental Methods 21
2 Modern NMR Pulse Sequences in Pharmaceutical R&D
John A. Parkinson 23
3 Experimental NMR Methods for Pharmaceutical Research and Development
Anthony C. Dona 41
4 19F NMR Spectroscopy: Applications in Pharmaceutical Studies
John C. Lindon and Ian D. Wilson 53
5 Quantitative NMR Spectroscopy in Pharmaceutical R&D
Ulrike Holzgrabe 63
6 High-throughput NMR in Pharmaceutical R&D
John C. Hollerton 79
7 Multivariate Data Analysis Methods for NMR-based Metabolic Phenotyping in Pharmaceutical and Clinical Research
Kirill A. Veselkov, James S. McKenzie, and Jeremy K. Nicholson 89
Part C: Idea to Lead 103
8 The Role of NMR in Target Identification and Validation for Pharmaceutical R&D
Krishna Saxena and Harald Schwalbe 105
9 High-resolution MAS NMR of Tissues and Cells
Leo L. Cheng 117
10 NMR Studies of Inborn Errors of Metabolism
Sarantos Kostidis and Emmanuel Mikros 131
11 NMR-based Structure Confirmation of Hits and Leads in Pharmaceutical R&D
Philip J. Sidebottom 147
12 Fragment-based Drug Design Using NMR Methods
Leonor Puchades-Carrasco and Antonio Pineda-Lucena 155
13 Hit Discovery from Natural Products in Pharmaceutical R&D
Olivia Corcoran 173
Part D: Lead to Drug Candidate 183
14 NMR-based Structure Determination of Drug Leads and Candidates
Torren M. Peakman 185
15 Mixture Analysis in Pharmaceutical R&D Using Hyphenated NMR Techniques
Ian D. Wilson and John C. Lindon 197
16 Conformation and Stereochemical Analysis of Drug Molecules
Gary J. Sharman 207
17 NMR Methods for the Assignment of Absolute Stereochemistry of Bioactive Compounds
Jose M. Seco and Ricardo Riguera 221
18 Applications of Preclinical MRI/MRS in the Evaluation of Drug Efficacy and Safety
Thomas M. Bocan, Lauren Keith, and David M. Thomasson 255
19 Practical Applications of NMR Spectroscopy in Preclinical Drug Metabolism Studies
Raman Sharma and Gregory S. Walker 267
20 Preclinical Drug Efficacy and Safety Using NMR Spectroscopy
Muireann Coen and Ian D. Wilson 281
21 Characterization of Pharmaceutical Compounds by Solid-state NMR
Frederick G. Vogt 297
22 Structure-based Drug Design Using NMR
Mark Jeeves, Lee Quill, and Michael Overduin 317
23 Pharmaceutical Technology Studied by MRI
David G. Reid and Stephen J. Byard 331
Part E: Clinical Development 345
24 NMR-based Metabolic Phenotyping for Disease Diagnosis and Stratification
Beatriz Jimenez 347
25 NMR-based Pharmacometabonomics: A New Approach to Personalized Medicine
Jeremy R. Everett 359
26 Clinical MRI Studies of Drug Efficacy and Safety
David G. Reid, Paul D. Hockings, and Nadeem Saeed 373
27 The Role of NMR in the Protection of Intellectual Property in Pharmaceutical R&D
Frederick G. Vogt 385
Part F: Drug Manufacture 395
28 Analysis of Counterfeit Medicines and Adulterated Dietary Supplements by NMR
Myriam Malet-Martino and Robert Martino 397
29 Pharmaceutical Industry: Regulatory Control and Impact on NMR Spectroscopy
Andrea Ruggiero and Sarah K. Branch 413
30 NMR Spectroscopy in the European and US Pharmacopeias
Helen Corns and Sarah K. Branch 425
31 NMR in Pharmaceutical Manufacturing
Edwin Kellenbach and Paulo Dani 441
Index 453
