NMR in Pharmaceutical Sciences is intended to be a comprehensive source of information for the many individuals that utilize MR in studies of relevance to the pharmaceutical sector. The book is intended to educate and inform those who develop and apply MR approaches within the wider pharmaceutical environment, emphasizing the toolbox that is available to spectroscopists and radiologists.
This book is structured on the key processes in drug discovery, development and manufacture, but underpinned by an understanding of fundamental NMR principles and the unique contribution that NMR (including MRI) can provide. After an introductory chapter, which constitutes an overview, the content is organised into five sections. The first section is on the basics of NMR theory and relevant experimental methods. The rest follow a sequence based on the chronology of drug discovery and development, firstly 'Idea to Lead' then 'Lead to Drug Candidate', followed by 'Clinical Development', and finally 'Drug Manufacture'. The thirty one chapters cover a vast range of topics from analytical chemistry, including aspects involved in regulatory matters and in the prevention of fraud, to clinical imaging studies.
Whilst this comprehensive volume will be essential reading for many scientists based in pharmaceutical and related industries, it should also be of considerable value to a much wider range of academic scientists whose research is related to the various aspects of pharmaceutical R&D; for them it will supply vital understanding of pharmaceutical industrial concerns and the basis of key decision making processes.
About eMagRes Handbooks
eMagRes (formerly the Encyclopedia of Magnetic Resonance) publishes a wide range of online articles on all aspects of magnetic resonance in physics, chemistry, biology and medicine. The existence of this large number of articles, written by experts in various fields, is enabling the publication of a series of eMagRes Handbooks on specific areas of NMR and MRI. The chapters of each of these handbooks will comprise a carefully chosen selection of eMagRes articles. In consultation with the eMagRes Editorial Board, the eMagRes handbooks are coherently planned in advance by specially-selected Editors, and new articles are written to give appropriate complete coverage. The handbooks are intended to be of value and interest to research students, postdoctoral fellows and other researchers learning about the scientific area in question and undertaking relevant experiments, whether in academia or industry.
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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 Jiménez 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
Jeremy R. Everett, Ph.D., Department of Pharmaceutical, Chemical & Environmental Sciences, University of Greenwich, UK John C. Lindon, Ph.D., Imperial College London, UK Ian D. Wilson, Ph.D., Imperial College London, UK Robin Harris, Ph.D., Department of Chemistry, University of Durham, UK
