The book covers a wide range of topics relevant to the development of drugs. Though this might prevent an in-depth analysis of very specific issues relevant in the pharmaceutical arena, it has the advantage of providing in a single volume a rather comprehensive description of the major methodological strategies available for rational drug discovery. There are two main features that distinguish this book from previous titles in the field. First, the contents are oriented to provide a physico-chemical basis of the methodological tools described in the book, which should capture the essential features inherent to the recognition between ligands and their receptors. This will provide the reader with clear guidelines to calibrate the performance of the current methodologiesused in drug design. Second, the combination of standard formalisms widely accepted in the pharmaceutical and medicinal chemistry arena with an updated review of the latests advances experienced in the field. INDICE: Preface; recognition of ligands by macromolecular targets; thermodynamics of ligand binding; continuum solvation in biomolecular systems; bioavailability prediction at early drug discovery stages: in vitro assays and simple physicochemical rules; computational strategies in drug design; molecular descriptors for database mining; pharmacophore models in drug design; docking and virtual screening; binding free energy calculations and scoring in small-molecule docking; COMparative BINding Energy (COMBINE) analysis as a structure-based 3D-QSAR method; accounting for target flexibility during ligand-receptor docking; enhanced sampling methods in drug design; exploring diversity of drug target sites; expanding the target space: druggability assessment; computational strategies and challenges for targeting protein-protein interactions with small molecules; case studies; using molecular simulations and metadynamics to predict binding free energies and kinetics; the case of COX and CDK2; Computer-assisted design of drug-like synthetic libraries; index
- ISBN: 978-1-84973-353-3
- Editorial: Royal Society of Chemistry
- Encuadernacion: Cartoné
- Páginas: 384
- Fecha Publicación: 31/03/2012
- Nº Volúmenes: 1
- Idioma: Inglés