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

Author: Robert M Stroud; Janet Finer-Moore; Royal Society of Chemistry (Great Britain)
Publisher: Cambridge : RSC Pub., ©2008.
Series: RSC biomolecular sciences.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:
"This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the factors that determine adsorption, distribution, metabolism, excretion and toxicology are explored, as they remain the critical issues in this area of research."--BOOK JACKET.
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Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Robert M Stroud; Janet Finer-Moore; Royal Society of Chemistry (Great Britain)
ISBN: 9780854043651 0854043659
OCLC Number: 124025894
Description: xvii, 382 pages : illustrations ; 25 cm.
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.

Abstract:

This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to  Read more...

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The book has been carefully constructed as a series of essays, each addressing an important topic, and even better, topics, that there are many misunderstandings and misconceptions about.Each chapter Read more...

 
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Stroud<\/span>\n\u00A0\u00A0\u00A0\nschema:contributor<\/a> <http:\/\/viaf.org\/viaf\/128803576<\/a>> ; # Royal Society of Chemistry (Great Britain)<\/span>\n\u00A0\u00A0\u00A0\nschema:contributor<\/a> <http:\/\/viaf.org\/viaf\/68459133<\/a>> ; # Janet Finer-Moore<\/span>\n\u00A0\u00A0\u00A0\nschema:copyrightYear<\/a> \"2008<\/span>\" ;\u00A0\u00A0\u00A0\nschema:datePublished<\/a> \"2008<\/span>\" ;\u00A0\u00A0\u00A0\nschema:description<\/a> \"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.<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\nschema:exampleOfWork<\/a> <http:\/\/worldcat.org\/entity\/work\/id\/792945618<\/a>> ;\u00A0\u00A0\u00A0\nschema:inLanguage<\/a> \"en<\/span>\" ;\u00A0\u00A0\u00A0\nschema:isPartOf<\/a> <http:\/\/experiment.worldcat.org\/entity\/work\/data\/792945618#Series\/rsc_biomolecular_sciences<\/a>> ; # RSC biomolecular sciences.<\/span>\n\u00A0\u00A0\u00A0\nschema:name<\/a> \"Computational and structural approaches to drug discovery : ligand-protein interactions<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\nschema:productID<\/a> \"124025894<\/span>\" ;\u00A0\u00A0\u00A0\nschema:publication<\/a> <http:\/\/www.worldcat.org\/title\/-\/oclc\/124025894#PublicationEvent\/cambridge_rsc_pub_2008<\/a>> ;\u00A0\u00A0\u00A0\nschema:publisher<\/a> <http:\/\/experiment.worldcat.org\/entity\/work\/data\/792945618#Agent\/rsc_pub<\/a>> ; # RSC Pub.<\/span>\n\u00A0\u00A0\u00A0\nschema:reviews<\/a> <http:\/\/www.worldcat.org\/title\/-\/oclc\/124025894#Review\/-1604351375<\/a>> ;\u00A0\u00A0\u00A0\nschema:url<\/a> <http:\/\/bvbr.bib-bvb.de:8991\/F?func=service&doc_library=BVB01&doc_number=016498789&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA<\/a>> ;\u00A0\u00A0\u00A0\nschema:workExample<\/a> <http:\/\/worldcat.org\/isbn\/9780854043651<\/a>> ;\u00A0\u00A0\u00A0\numbel:isLike<\/a> <http:\/\/bnb.data.bl.uk\/id\/resource\/GBA733268<\/a>> ;\u00A0\u00A0\u00A0\nwdrs:describedby<\/a> <http:\/\/www.worldcat.org\/title\/-\/oclc\/124025894<\/a>> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n\n

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<http:\/\/experiment.worldcat.org\/entity\/work\/data\/792945618#Agent\/rsc_pub<\/a>> # RSC Pub.<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nbgn:Agent<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"RSC Pub.<\/span>\" ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
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<http:\/\/experiment.worldcat.org\/entity\/work\/data\/792945618#Topic\/arzneimittelentwicklung<\/a>> # Arzneimittelentwicklung<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Arzneimittelentwicklung<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/792945618#Topic\/computer_aided_design<\/a>> # Computer-Aided Design<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Computer-Aided Design<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/792945618#Topic\/drug_design<\/a>> # Drug Design<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Drug Design<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/792945618#Topic\/ligand_biochemie<\/a>> # Ligand (Biochemie)<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Ligand (Biochemie)<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/792945618#Topic\/ligands<\/a>> # Ligands<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Ligands<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/792945618#Topic\/proteindesign<\/a>> # Proteindesign<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Proteindesign<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/experiment.worldcat.org\/entity\/work\/data\/792945618#Topic\/proteins_chemistry<\/a>> # Proteins--chemistry<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Proteins--chemistry<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/id.loc.gov\/authorities\/subjects\/sh85039752<\/a>> # Drugs--Structure-activity relationships<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Drugs--Structure-activity relationships<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/id.loc.gov\/vocabulary\/countries\/enk<\/a>>\u00A0\u00A0\u00A0\u00A0a \nschema:Place<\/a> ;\u00A0\u00A0\u00A0\ndcterms:identifier<\/a> \"enk<\/span>\" ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/id.worldcat.org\/fast\/1079685<\/a>> # Protein engineering<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Protein engineering<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/id.worldcat.org\/fast\/898670<\/a>> # Drug development<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Drug development<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/id.worldcat.org\/fast\/898929<\/a>> # Drugs--Structure-activity relationships<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Drugs--Structure-activity relationships<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/id.worldcat.org\/fast\/998471<\/a>> # Ligands (Biochemistry)<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Intangible<\/a> ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Ligands (Biochemistry)<\/span>\"@en<\/a> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
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<http:\/\/viaf.org\/viaf\/63425420<\/a>> # Robert M. Stroud<\/span>\n\u00A0\u00A0\u00A0\u00A0a \nschema:Person<\/a> ;\u00A0\u00A0\u00A0\nschema:familyName<\/a> \"Stroud<\/span>\" ;\u00A0\u00A0\u00A0\nschema:givenName<\/a> \"Robert M.<\/span>\" ;\u00A0\u00A0\u00A0\nschema:name<\/a> \"Robert M. Stroud<\/span>\" ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
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<http:\/\/worldcat.org\/isbn\/9780854043651<\/a>>\u00A0\u00A0\u00A0\u00A0a \nschema:ProductModel<\/a> ;\u00A0\u00A0\u00A0\nschema:isbn<\/a> \"0854043659<\/span>\" ;\u00A0\u00A0\u00A0\nschema:isbn<\/a> \"9780854043651<\/span>\" ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
<http:\/\/www.worldcat.org\/title\/-\/oclc\/124025894<\/a>>\u00A0\u00A0\u00A0\u00A0a \ngenont:InformationResource<\/a>, genont:ContentTypeGenericResource<\/a> ;\u00A0\u00A0\u00A0\nschema:about<\/a> <http:\/\/www.worldcat.org\/oclc\/124025894<\/a>> ; # Computational and structural approaches to drug discovery : ligand-protein interactions<\/span>\n\u00A0\u00A0\u00A0\nschema:dateModified<\/a> \"2018-11-22<\/span>\" ;\u00A0\u00A0\u00A0\nvoid:inDataset<\/a> <http:\/\/purl.oclc.org\/dataset\/WorldCat<\/a>> ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n
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<http:\/\/www.worldcat.org\/title\/-\/oclc\/124025894#Review\/-1604351375<\/a>>\u00A0\u00A0\u00A0\u00A0a \nschema:Review<\/a> ;\u00A0\u00A0\u00A0\nschema:itemReviewed<\/a> <http:\/\/www.worldcat.org\/oclc\/124025894<\/a>> ; # Computational and structural approaches to drug discovery : ligand-protein interactions<\/span>\n\u00A0\u00A0\u00A0\nschema:reviewBody<\/a> \"\"This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to \'encode\' the factors that determine adsorption, distribution, metabolism, excretion and toxicology are explored, as they remain the critical issues in this area of research.\"--BOOK JACKET.<\/span>\" ;\u00A0\u00A0\u00A0\u00A0.\n\n\n<\/div>\n\n

Content-negotiable representations<\/p>\n