Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic–chemical drugs to peptides, proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first–hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for molecular probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Hundreds of images and screenshots, many of them in full color, illustrate the examples and method descriptions. With its broad and balanced coverage, this will be the first–stop resource for medicinal chemists, biochemists and biotechnologists for many years to come. INDICE: De novo design: from models to molecules Structure–based molecular de novo design Computational Fragment–Based Drug Design De novo design by fragment growing and docking Reaction–based de novo design Virtual organic synthesis for de novo compound construction Pharmacophore–based de novo design Ligand–based molecular design using pseudoreceptors Shape–based approaches to de novo drug design Multi–dimensional de novo design of druglike compounds Polypharmacology–based de novo design Combinatorial molecular de novo design Fragment–based design of focused compound libraries Construction of druglike compounds by Markov chains Molecular design by fragment shuffling Ligand design by Free Energy Perturbation Bioisosteric replacements for de novo drug design Peptide design by nature–inspired computing Peptoid de novo design Designing proteins de novo De novo design of nucleic acid structure
- ISBN: 978-3-527-33461-2
- Editorial: Wiley VCH
- Encuadernacion: Cartoné
- Páginas: 576
- Fecha Publicación: 13/11/2013
- Nº Volúmenes: 1
- Idioma: Inglés