This practical reference for medicinal and pharmaceutical chemists combines the theoretical background with modern methods as well as applications from recent lead finding and optimization projects. Divided into two parts on the thermodynamics and kinetics of drug–receptor interaction, the text provides the conceptual and methodological basis for characterizing binding mechanisms for drugs and other bioactive molecules. It covers all currently used methods, from experimental approaches, such as ITC or SPR, right up to the latest computational methods. Case studies of real–life lead or drug development projects are also included so readers can apply the methods learned to their own projects. Finally, the benefits of a thorough binding mode analysis for any drug development project are summarized in an outlook chapter written by the editors. INDICE: SECTION I: THERMODYNAMICS.The Binding Thermodynamics of Drug Candidates.Van?t Hoff–based Thermodynamics.Computation of Drug Binding Thermodynamics.Thermodynamics Guided Optimizations in Medicinal Chemistry.From Molecular Understanding to Structure–Thermodynamic Relationships: the Case of Acetylcholine Binding Proteins.Thermodynamics in Lead Optimisation.Lead Optimization Case Study: Thermodynamic Profiling of Carbonic Anhydrase Inhibitors.SECTION II: KINETICS.Drug–Target Residence Time.Experimental Methods to Determine Binding Kinetics.Challenges in the Medicinal Chemical Optimisation of Binding Kinetics.Computational Approaches for Studying Drug Binding Kinetics.The Use of Structural Information to Understand Binding Kinetics.Importance of Drug–Target Residence Time at G Protein–coupled Receptors – a Case for the Adenosine Receptors.Case Study: Angiotensin Receptor Blockers (ARBs).The Kinetics and Thermodynamics of Staphylococcus aureus FabI Inhibition.SECTION III: PERSPECTIVE.Thermodynamics and Binding Kinetics in Drug Discovery.
- ISBN: 978-3-527-33582-4
- Editorial: Wiley VCH
- Encuadernacion: Cartoné
- Páginas: 360
- Fecha Publicación: 14/04/2015
- Nº Volúmenes: 1
- Idioma: Inglés