Note: Intro -- Series Page -- Title Page -- Copyright -- Table of Contents -- eMagRes -- International Advisory Board -- Contributors -- Series Preface -- Preface -- Abbreviations and Acronyms -- Part A: Introduction -- Chapter 1: Drug Discovery and Development: The Role of NMR -- 1.1 Introduction to Drug Discovery and Development and the Role of NMR -- 1.2 NMR Spectroscopy in Drug Discovery and Development -- 1.3 New Applications of NMR Spectroscopy in Pharmaceutical R& -- D -- 1.4 In vivo MRS and MRI -- 1.5 Future Developments -- References -- Part B: NMR Theory & -- Experimental Methods -- Chapter 2: Modern NMR Pulse Sequences in Pharmaceutical R& -- D -- 2.1 Introduction -- 2.2 Initial Sample Adjustments -- 2.3 One-dimensional Methods -- 2.4 Pulse Sequences for 2D NMR Spectroscopy -- 2.5 Conclusions -- Related Articles in eMagRes -- References -- Further Reading -- Chapter 3: NMR Theory & -- Experimental MethodsExperimental NMR Methods for Pharmaceutical Research and Development -- 3.1 Introduction -- 3.2 NMR Hardware, Analytical Conditions -- 3.3 NMR-related Workflows -- 3.4 Quality Control -- 3.5 Conclusions -- Related Articles in eMagRes -- References -- Chapter 4: 19F NMR Spectroscopy: Applications in Pharmaceutical Studies -- 4.1 Introduction -- 4.2 Practical Aspects of 19F NMR Spectroscopy -- 4.3 Small Molecule Studies of Pharmaceutical Interest -- 4.4 Application to Fluorine-Labeled Macromolecules -- 4.5 Drug Screening Activities -- 4.6 Applications in Drug Metabolism Studies -- 4.7 19F NMR Spectroscopy In Vivo -- Related Articles in eMagRes -- References -- Chapter 5: Quantitative NMR Spectroscopy in Pharmaceutical R& -- D -- 5.1 Introduction -- 5.2 Basic Principles of qNMR -- 5.3 Signal Separation/Overlap -- 5.4 Quantification Methods -- 5.5 Applications -- 5.6 Conclusion -- Acknowledgments -- References. , Chapter 6: High-throughput NMR in Pharmaceutical R& -- D -- 6.1 Introduction -- 6.2 Overall Process View -- 6.3 Workflow - Purity and Identity of Solid Samples -- 6.4 Workflow - Purity and Identity of Screening Solutions -- 6.5 Workflow - Fragment-based Drug Discovery -- 6.6 Common Themes -- 6.7 Getting Faster -- 6.8 Summary -- References -- Chapter 7: Multivariate Data Analysis Methods for NMR-based Metabolic Phenotyping in Pharmaceutical and Clinical Research -- 7.1 Introduction -- 7.2 Raw Analytical Signal Processing -- 7.3 Exploratory Analysis of H NMR-based Metabolic Phenotypes -- 7.4 Predictive Analysis of H NMR-based Metabolic Phenotypes -- 7.5 Time-course Analysis of NMR-based Metabolic Phenotypes -- 7.6 Conclusions -- Related Articles in eMagRes -- References -- Part C: Idea to Lead -- Chapter 8: The Role of NMR in Target Identification and Validation for Pharmaceutical R& -- D -- 8.1 Introduction: What is Drug Discovery? -- 8.2 Drug Targets -- 8.3 Target Identification and Validation -- 8.4 Application of NMR in Target Identification and Validation -- Acknowledgments -- References -- Chapter 9: High-resolution MAS NMR of Tissues and Cells -- 9.1 Introduction -- 9.2 The Developments -- 9.3 Applications -- 9.4 Conclusions -- Related Articles in eMagRes -- References -- Chapter 10: NMR Studies of Inborn Errors of Metabolism -- 10.1 Introduction -- 10.2 Body Fluid NMR -- 10.3 Applications of NMR in IEM Diagnosis -- Related Articles in eMagRes -- References -- Chapter 11: NMR-based Structure Confirmation of Hits and Leads in Pharmaceutical R& -- D -- 11.1 Introduction -- 11.2 Why Is It Necessary? -- 11.3 When Should the Structure Confirmation Be Carried Out? -- 11.4 What Are the Benefits? -- 11.5 How Is Structure Confirmation Carried Out? -- 11.6 How Bad Can It Get? -- 11.7 Conclusion -- Related Articles in eMagRes -- References. , Chapter 12: Fragment-based Drug Design Using NMR Methods -- 12.1 Introduction -- 12.2 Fragment-based Drug Design vs High-throughput Screening -- 12.3 FBDD Approaches -- 12.4 Fragment Library -- 12.5 Target Druggability -- 12.6 Target-based vs Ligand-based FBDD NMR Methods -- 12.7 Protein Target Production -- 12.8 NMR-based Screening Experiments -- 12.9 19F NMR Screening -- 12.10 Hit Validation by NMR and Validation of NMR Fragment Hits -- 12.11 Nonspecific Binding -- 12.12 Fragment Prioritization -- 12.13 Hit-to-Lead -- 12.14 Linker Design -- 12.15 Protein-Ligand Affinities -- 12.16 Protein-Ligand Structure Determination -- 12.17 Clinical Candidates Originating from FBDD -- Related Articles in eMagRes -- References -- Chapter 13: Hit Discovery from Natural Products in Pharmaceutical R& -- D -- 13.1 Introduction -- 13.2 Practical Aspects of NMR Spectroscopic Experiments on Natural Products -- 13.3 Advances in NMR Acquisition and Data Processing -- 13.4 1H NMR Spectroscopic Screening of Natural Product Extracts -- 13.5 Micro NMR Spectroscopy and Cryogenic NMR Probes -- 13.6 NMR Spectroscopy of Natural Products Following Chromatography -- 13.7 Dereplication and Natural Product NMR Databases -- 13.8 Conclusions -- Related Articles in eMagRes -- References -- Part D: Lead to Drug Candidate -- Chapter 14: NMR-based Structure Determination of Drug Leads and Candidates -- 14.1 Introduction -- 14.2 Background to Structure Determination by NMR in the Pharmaceutical Industry -- 14.3 Information from NMR Experiments for Structure Determination -- 14.4 Constitution. Use of C NMR Chemical Shift Predictions and H-C Chemical Shift Correlations from HSQC and HMBC Spectra -- 14.5 Stereochemistry Problems. Proton-Proton Through-space Correlations -- 14.6 Use of the N Isotope -- 14.7 Examples Where H NMR Spectra are Broad or Contain More than One Species in Solution. , 14.8 Conclusions -- References -- Chapter 15: Mixture Analysis in Pharmaceutical R& -- D Using Hyphenated NMR Techniques -- 15.1 Introduction -- 15.2 Practical and Technical Considerations in LC-NMR -- 15.3 High-performance Liquid Chromatography-Nuclear Magnetic Resonance-Mass Spectrometry (HPLC-NMR-MS) -- 15.4 Applications of LC-NMR -- 15.5 Conclusions -- Related Articles in eMagRes -- References -- Chapter 16: Conformation and Stereochemical Analysis of Drug Molecules -- 16.1 Introduction -- 16.2 Experimental Techniques -- 16.3 Analysis of NMR Results -- 16.4 Applications of Stereochemical and Conformational Studies in the Pharmaceutical Industry -- 16.5 Conclusions -- Acknowledgments -- Related Articles in eMagRes -- References -- Chapter 17: NMR Methods for the Assignment of Absolute Stereochemistry of Bioactive Compounds -- 17.1 Introduction -- 17.2 The Absolute Configuration and NMR Spectra -- 17.3 CDAs and Substrates -- 17.4 The Use of 13C NMR for Assignment -- 17.5 The Assignment of Absolute Configuration of Monofunctional Compounds by Double Derivatization -- 17.6 Single Derivatization Methods for Alcohols and Amines -- 17.7 The Assignment of Polyfunctional Compounds -- Related Articles in eMagRes -- References -- Chapter 18: Applications of Preclinical MRI/MRS in the Evaluation of Drug Efficacy and Safety -- 18.1 Introduction -- 18.2 Review of MRI/MRS Methods -- 18.3 Applications of MRI/MRS in Drug Discovery -- 18.4 Conclusions -- 18.5 Disclaimer -- 18.6 Conflict of Interests -- Acknowledgment -- Related Articles in eMagRes -- References -- Chapter 19: Practical Applications of NMR Spectroscopy in Preclinical Drug Metabolism Studies -- 19.1 Introduction -- 19.2 NMR in the Realm of ADME Discovery -- 19.3 Metabolite Concentrations versus Instrument Sensitivity -- 19.4 Sample Isolation -- 19.5 Quantitative NMR (qNMR) Spectroscopy. , 19.6 Discussion -- References -- Chapter 20: Preclinical Drug Efficacy and Safety Using NMR Spectroscopy -- 20.1 Introduction -- 20.2 Sample Types -- 20.3 Statistical Analysis of Metabonomic Data -- 20.4 Organ-specific Toxicities by NMR Spectroscopy-based Metabonomics -- 20.5 The COMET Consortium Project -- 20.6 Toxico/pharmacometabonomics -- 20.7 Conclusions -- References -- Chapter 21: Characterization of Pharmaceutical Compounds by Solid-state NMR -- 21.1 Introduction -- 21.2 Basic Experimental Methods -- 21.3 Emerging Experimental Methods -- 21.4 Crystalline Phases of Drug Substances and Excipients -- 21.5 Amorphous Phases of Drug Substances and Excipients -- 21.6 Drug Products -- 21.7 Conclusion -- Acknowledgments -- Related Articles in eMagRes -- References -- Chapter 22: Structure-based Drug Design Using NMR -- 22.1 Introduction -- 22.2 Protein Kinases -- 22.3 Protein Tyrosine Phosphatase 1B (PTP1B) -- 22.4 Ras Superfamily -- 22.5 Conclusions -- Acknowledgments -- References -- Chapter 23: Pharmaceutical Technology Studied by MRI -- 23.1 Introduction -- 23.2 Practicalities -- 23.3 Applications -- 23.4 Future Developments -- 23.5 End Note -- Acknowledgments -- References -- Further Reading -- Part E: Clinical Development -- Chapter 24: NMR-based Metabolic Phenotyping for Disease Diagnosis and Stratification -- 24.1 Introduction -- 24.2 NMR Spectroscopy and Metabolic Phenotyping -- 24.3 Conclusion -- Acknowledgments -- References -- Chapter 25: NMR-based Pharmacometabonomics: A New Approach to Personalized Medicine -- 25.1 Introduction to Personalized Medicine -- 25.2 Introduction to Metabonomics and Pharmacometabonomics -- 25.3 The First Demonstrations of Pharmacometabonomics -- 25.4 The Current Status of Pharmacometabonomics -- 25.5 Future Developments and Predictive Metabonomics -- References. , Chapter 26: Clinical MRI Studies of Drug Efficacy and Safety.