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dc.contributor.authorOliva, Romina
dc.contributor.authorChermak, Edrisse
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2015-07-07T07:35:17Z
dc.date.available2015-07-07T07:35:17Z
dc.date.issued2015-07-01
dc.identifier.citationAnalysis and Ranking of Protein-Protein Docking Models Using Inter-Residue Contacts and Inter-Molecular Contact Maps 2015, 20 (7):12045 Molecules
dc.identifier.issn1420-3049
dc.identifier.pmid26140438
dc.identifier.doi10.3390/molecules200712045
dc.identifier.urihttp://hdl.handle.net/10754/559102
dc.description.abstractIn view of the increasing interest both in inhibitors of protein-protein interactions and in protein drugs themselves, analysis of the three-dimensional structure of protein-protein complexes is assuming greater relevance in drug design. In the many cases where an experimental structure is not available, protein-protein docking becomes the method of choice for predicting the arrangement of the complex. However, reliably scoring protein-protein docking poses is still an unsolved problem. As a consequence, the screening of many docking models is usually required in the analysis step, to possibly single out the correct ones. Here, making use of exemplary cases, we review our recently introduced methods for the analysis of protein complex structures and for the scoring of protein docking poses, based on the use of inter-residue contacts and their visualization in inter-molecular contact maps. We also show that the ensemble of tools we developed can be used in the context of rational drug design targeting protein-protein interactions.
dc.publisherMDPI AG
dc.relation.urlhttp://www.mdpi.com/1420-3049/20/7/12045/
dc.rightsThis is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. http://creativecommons.org/licenses/by/4.0/
dc.subjectranking
dc.subjectscoring
dc.subjectanalysis
dc.subjectdocking decoys
dc.subjectdocking models
dc.subjectconsensus
dc.subjectcontact maps
dc.subjectinter-molecular contacts
dc.subjectprotein-protein interactions
dc.subjectstructure prediction
dc.subjectinterface
dc.subjectCOCOMAPS
dc.subjectCONSRANK
dc.subjectCAPRI
dc.titleAnalysis and Ranking of Protein-Protein Docking Models Using Inter-Residue Contacts and Inter-Molecular Contact Maps
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalMolecules
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionDepartment of Sciences and Technologies, University "Parthenope" of Naples, Centro Direzionale Isola C4, 80143 Naples, Italy
kaust.personChermak, Edrisse
kaust.personCavallo, Luigi
refterms.dateFOA2018-06-13T13:00:01Z


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