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Computational and structural approaches to drug discovery : ligand-protein interactions

Author: Robert M Stroud; Janet Finer-Moore
Publisher: Cambridge : Royal Society of Chemistry, ©2008.
Series: RSC biomolecular sciences.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Database:WorldCat
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Computational and structural approaches to drug discovery.
Cambridge : RSC Pub., ©2008
(DLC) 2008360811
(OCoLC)124025894
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Robert M Stroud; Janet Finer-Moore
ISBN: 9781847557964 1847557961
OCLC Number: 234547793
Description: 1 online resource (xvii, 382 pages) : illustrations.
Contents: Facing the wall in computationally based approaches to drug discovery --
The changing landscape in drug discovery --
Purine nucleoside phosphorylase --
Application and limitations of X-ray crystallographic data in structure-guided ligand and drug design --
Dealing with bound waters in a site : do they leave or stay? --
Knowledge-based methods in structure-based design --
Combating drug resistance : identifying resilient molecular targets and robust drugs --
Docking algorithms and scoring functions : state-of-the-art and current limitations --
Application of docking methods to structure-based drug design --
Strength in flexibility : modeling side-chain conformational change in docking and screening --
Avoiding the rigid receptor : side-chain rotamers --
Computational prediction of aqueous solubility, oral bioavailability, P450 activity and hERG channel blockade --
Shadows on screens --
Iterative docking strategies for virtual ligand screening --
Challenges and progresses in calculations of binding free energies : what does it take to quantify electrostatic contributions to protein-ligand interactions? --
Discovery and extrapolation of fragment structures towards drug design --
A link means a lot : disulfide tethering in structure-based drug design --
The impact of protein kinase structures on drug discovery.
Series Title: RSC biomolecular sciences.
Responsibility: edited by Robert M. Stroud and Janet Finer-Moore.

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