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Physico-chemical and computational approaches to drug discovery

Author: F Javier Luque; Xavier Barril; Royal Society of Chemistry (Great Britain)
Publisher: Cambridge, U.K. : Royal Society of Chemistry, ©2012.
Series: RSC drug discovery series, 23.
Edition/Format:   Print book : EnglishView all editions and formats
Database:WorldCat
Summary:
This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.
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Document Type: Book
All Authors / Contributors: F Javier Luque; Xavier Barril; Royal Society of Chemistry (Great Britain)
ISBN: 9781849733533 1849733538
OCLC Number: 760975872
Description: xxiii, 418 pages : illustrations.
Contents: 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
Series Title: RSC drug discovery series, 23.
Responsibility: edited by F. Javier Luque and Xavier Barril.

Abstract:

Provides an updated view of the current challenges faced by computational tools to decipher the basis of ligand-receptor interaction and modeling of biomolecular systems and drug discovery.  Read more...

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