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Structural Biology in Drug Discovery: Methods, Techniques, and Practices





Structural Biology in Drug Discovery: Methods, Techniques, and Practices

Jean-Paul Renaud

ISBN: 978-1-118-68101-5 December 2019 720 Pages



With the most comprehensive and up-to-date overview of structure-based drug discovery and using experimental and computational approaches, this book covers principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development.

• Presents the benefits, limitations, and potentiality of novel techniques in the field, like complex crystallization, X-ray diffraction, NMR, mass spectrometry, and computational chemistry
• Assesses macromolecular structures with experimental, analytical, and therapeutic approaches to reveal a successful, multidisciplinary perspective to drug development
• Includes detailed chapters on concepts, like protein dynamics, structure-based chemogenomics and polypharmacology, and fragment-based drug design
• Illustrates advances in biomolecular targeting using case studies and emerging examples: epigenetic proteins, HCV inhibitors, HIV-1 inhibitors, ribosomes, and antibodies

List of Contributors


Chapter 01: The Evolving Role of Structural Biology in Drug Discovery

Chapter 02: A Structural View on Druggability: Experimental and Computational Approaches

Chapter 03: Structural Chemogenomics: Profiling Protein–Ligand Interactions in Polypharmacological Space

Chapter 04: Fragment-Based Ligand Discovery

Chapter 05: Combining Structural, Thermodynamic and Kinetic Information to Drive Hit-to-Lead Progression

Chapter 06: Allostery as Structure-Encoded Collective Dynamics: Significance in Drug Design

Chapter 07: Biophysical Assessment of Target Protein Quality in Structure-Based Drug discovery

Chapter 08: An Industrial Perspective on Protein-Ligand Complex Crystallization

Chapter 09: Membrane Protein Crystallization

Chapter 10: High-throughput Macromolecular Crystallography in Drug Discovery: Evolving in the Midst of Revolutions

Chapter 11: Assessment of Crystallographic Structure Quality and Protein – Ligand Complex Structure Validation

Chapter 12: Complementary Information from Neutron Crystallography Studies

Chapter 13: Determination of Protein Structure and Dynamics by NMR: State of the Art and Application to the Characterization of Biotherapeutics

Chapter 14: NMR Studies of Protein – Small Molecule Interactions for Drug Discovery

Chapter 15: Computational Structural Biology for Drug Discovery: Power and Limitations

Chapter 16: The Role of Structural Biology in Kinase Inhibitors Drug Discovery Success

Chapter 17: Serine Proteinases from the Blood Coagulation Cascade

Chapter 18: Epigenetic Proteins as Emerging Drug Targets

Chapter 19: Impact of Recently Determined Crystallographic Structures of GPCRs on Drug Discovery

Chapter 20: Targeting Protein–Protein Interactions Perspective

Chapter 21: Mass Spectrometry-Based Strategies for Therapeutic Antibodies Extensive Characterization and Optimization (OptimAbs)

Chapter 22: Integrating Evolution of Drug Resistance into Drug Discovery: Lessons from the Viral Proteases of HIV-1 and HCV

Chapter 23: A Comprehensive Review on Mycobacterium Tuberculosis Targets and Drug Development from a Structural Perspective

Chapter 24: Using Crystal Structures of Drug-Metabolizing Enzymes in Mechanism-Based Modeling for Drug Design

Chapter 25: Intrinsically Disordered Proteins (IDPs): Targets for the Future?

Chapter 26: Cryo-electron Microscopy as a Tool for Drug Discovery in the Context of Integrative Structural Biology

Chapter 27: Application of Hard-X-ray Free-electron Lasers for Static and Dynamic Processes in Structural Biology