Physico-chemical and computational approaches to drug discovery. (2012)

• Record Type: Book
• Further Information: Note: Edited by Javier Luque and Xavier Barril.
• Other Names: Luque Ordóñez, Javier; Barril, Xavier
• 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
• Publisher Details: Cambridge, U.K : Royal Society of Chemistry
• Publication Date: 2012
• Extent: 1 online resource (xv, 418 pages), illustrations
• Subjects: 615.1/900113; Physical chemistry; Drugs -- Design -- Computer simulation; Drugs -- Design -- Computer simulation; Drugs -- Design; Drugs; MEDICAL -- Drug Guides; MEDICAL -- Nursing -- Pharmacology; MEDICAL -- Pharmacology; MEDICAL -- Pharmacy; Drugs -- Design -- Computer simulation; Electronic books
• Languages: English
• ISBNs: 9781849735377; 1849735379
• Related ISBNs: 9781849733533
• Notes: Note: Includes bibliographical references and index.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.