Physico-chemical and Computational Approaches to Drug Discovery
, by Luque, F. Javier; Barril, XavierNote: Supplemental materials are not guaranteed with Rental or Used book purchases.
- ISBN: 9781849733533 | 1849733538
- Cover: Hardcover
- Copyright: 6/15/2012
Molecular modeling and simulation play a central role in academic and industrial research focused on physico-chemical properties and processes. The efforts carried out in this field have crystallized in a variety of models, simulation methods, and computational techniques that are examining the relationship between the structure, dynamics and functional role of biomolecules and their interactions. In particular, there has been a huge advance in the understanding of the molecular determinants that mediate the interaction between small compounds acting as ligands and their macromolecular targets. This book provides an updated description of the advances experienced in recent years in the field of molecular modeling and simulation of biomolecular recognition, with particular emphasis towards the development of efficient strategies in structure-based drug design. The main aims of the book are:* To provide a detailed description of the physico-chemical principles that underlie the ligand-receptor interaction* To describe the methodological basis of computational tools to elucidate the molecular features that modulate the ligand-receptor interaction* To highlight the impact of the methodological innovations in drug designThe publication covers a wide range of topics relevant to the development of drugs and provides, in a single volume, a comprehensive description of the major methodological strategies available for drug discovery. There are two main features that make this book unique: firstly, the contents provide a physical basis of the methodological tools described in the book, which capture the essential physico-chemical properties inherent to the recognition between ligands and their receptors. This provides the reader with clear guidelines to calibrate the performance of the current methodologies used in drug design. Secondly, the combination of standard formalisms widely accepted in the pharmaceutical and medicinal chemistry arena are included, with an updated review of the latest advances experienced in the field. This current state-of-the-art publication covers the current challenges faced by computational tools to decipher the basis of ligand-receptor interaction and is aimed towards both academic and industrial researchers working in modeling of biomolecular systems and drug discovery.