Structure-based Design of Drugs and Other Bioactive Molecules

In contrast to previous texts focusing on either computational, structural or synthetic methods, this one–of–a–kind guide integrates all three skill sets for a complete picture of contemporary structure–based design. As a result, this practical book demonstrates how to develop a high–affinity ligand with drug–like properties for any given drug target for which a high–resolution structure exists. The authors, both of whom have successfully designed drug–like molecules that were later developed into marketed drugs, use numerous examples of recently developed drugs to present best practice in structure–based drug design with the novice in mind. By way of a carefully balanced mix of theoretical background and case studies from medicinal chemistry applications, readers will quickly and efficiently master the basic skills of successful drug design. INDICE: PRINCIPLES, TOOLS, AND TECHNIQUES FOR STRUCTURE–BASED DRUG DESIGN The evolution of structure–based drug discovery Molecular interactions and thermodynamics of receptor–ligand complexes Enzyme inhibition Drug–like compounds and privileged structures Isosterism and bioisosterism as tools for ligand design and optimization in the context of structure–based design Protein X–ray crystallography: from the structure of hemoglobin to high–throughput crystallography and its application to fragment–based drug discovery NMR: an important technique for the structure elucidation of proteins and for ligand design LIGAND AND SCAFFOLD SYNTHESIS FOR STRUCTURE–BASED DESIGN Preparation of functionalized building blocks for structure–based drug design Robust synthetic methodologies for structural decoration MOLECULES THAT HAVE BECOME MEDICINES Zinc an aspartic acid protease inhibitors as antihypertensive agents Carbonic anhydrase inhibitors Antivirals Protease inhibitors as anticoagulants Anticancer agents Structure–based design for GPCRs

• ISBN: 978-3-527-33365-3
• Editorial: Wiley VCH
• Encuadernacion: Cartoné
• Páginas: 440
• Fecha Publicación: 21/05/2014
• Nº Volúmenes: 1
• Idioma: Inglés