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Using protein homology models for structure-based studies: approaches to model refinement

2006Journal article Open access
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dc.contributor.authorKairys, V.
dc.contributor.authorGilson, M. K.
dc.contributor.authorFernandes, Miguel Xavier
dc.date.accessioned2023-02-06T15:35:13Z
dc.date.available2023-02-06T15:35:13Z
dc.date.issued2006
dc.description.abstractHomology modeling is a computational methodology to assign a 3-D structure to a target protein when experimental data are not available. The methodology uses another protein with a known structure that shares some sequence identity with the target as a template. The crudest approach is to thread the target protein backbone atoms over the backbone atoms of the template protein, but necessary refinement methods are needed to produce realistic models. In this mini-review anchored within the scope of drug design, we show the validity of using homology models of proteins in the discovery of binders for potential therapeutic targets. We also report several different approaches to homology model refinement, going from very simple to the most elaborate. Results show that refinement approaches are system dependent and that more elaborate methodologies do not always correlate with better performances from built homology models.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationKairys, V., Gilson, M. K., & Fernandes, M. X. (2006). Using protein homology models for structure-based studies: approaches to model refinement. TheScientificWorldJOURNAL, 6, 1542-1554.pt_PT
dc.identifier.doi10.1100/tsw.2006.250pt_PT
dc.identifier.urihttp://hdl.handle.net/10400.13/5003
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherTheScientificWorldpt_PT
dc.relationINTEGRATION OF GENOMIC AND STRUCTURAL INFORMATION TO CHOOSE NEW THERAPEUTICAL TARGETS AND DEVELOP NEW DRUGS AGAINST MALARIA
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/pt_PT
dc.subjectHomology modelingpt_PT
dc.subjectDockingpt_PT
dc.subjectDrug designpt_PT
dc.subjectMolecular dynamicspt_PT
dc.subject.pt_PT
dc.subjectFaculdade de Ciências Exatas e da Engenhariapt_PT
dc.titleUsing protein homology models for structure-based studies: approaches to model refinementpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleINTEGRATION OF GENOMIC AND STRUCTURAL INFORMATION TO CHOOSE NEW THERAPEUTICAL TARGETS AND DEVELOP NEW DRUGS AGAINST MALARIA
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBPD%2F20716%2F2004/PT
oaire.citation.endPage1554pt_PT
oaire.citation.startPage1542pt_PT
oaire.citation.titleThe Scientific World Journalpt_PT
oaire.citation.volume6pt_PT
person.familyNameKairys
person.familyNameFernandes
person.givenNameVisvaldas
person.givenNameMiguel Xavier
person.identifierK-9893-2013
person.identifier.ciencia-idA716-F916-AFB2
person.identifier.ciencia-idED1D-3C7A-467C
person.identifier.orcid0000-0002-5427-0175
person.identifier.orcid0000-0002-1840-616X
person.identifier.ridA-4373-2013
person.identifier.scopus-author-id6602925161
person.identifier.scopus-author-id35466972500
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication43821a45-10cf-4dbd-bc5a-fa88d146fc36
relation.isAuthorOfPublication8dab9a0d-f44a-4d2d-b9b1-7b3145162ca3
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relation.isProjectOfPublication093fc438-931a-4a7f-9470-a4ec3af929f3
relation.isProjectOfPublication.latestForDiscovery093fc438-931a-4a7f-9470-a4ec3af929f3

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