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Applications of the ArgusLab4/AScore protocol in the structure-based binding affinity prediction of various inhibitors of group-1 and group-2 influenza virus neuraminidases (NAs)
dc.creator | Mihajlović, Marija | |
dc.creator | Mitrašinović, Petar M. | |
dc.date.accessioned | 2023-04-21T10:59:35Z | |
dc.date.available | 2023-04-21T10:59:35Z | |
dc.date.issued | 2009 | |
dc.identifier.issn | 0892-7022 | |
dc.identifier.uri | https://ritnms.itnms.ac.rs/handle/123456789/147 | |
dc.description.abstract | Using the crystal structures of inhibitors bound to either group-2 or group-1 neuraminidases (NAs), AScore/ShapeDock (GaDock) scoring was shown to identify the binding modes in agreement with the experiment for all inhibitors docked in their own NA/inhibitor crystal structures. To investigate the effect of small changes in protein structure on predicted binding modes, in a set of 132 docking experiments (11 inhibitors docked in 12 group-2 NA structures), AScore/ShapeDock (GaDock) identified the correct binding modes of 116 complexes. In a total of 88 docking experiments (8 inhibitors docked in 11 group-1 NA structures), AScore/ShapeDock predicted 80 binding modes correctly. Flexible AScore/ShapeDock docking, as quite reproducible, is suggested to be convenient for designing novel H5N1 inhibitors. | en |
dc.publisher | Taylor & Francis Ltd, Abingdon | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/143016/RS// | |
dc.rights | restrictedAccess | |
dc.source | Molecular Simulation | |
dc.subject | inhibitors | en |
dc.subject | influenza virus neuraminidase | en |
dc.subject | AScore | en |
dc.subject | ArgusLab 4 | en |
dc.subject | 0 | en |
dc.title | Applications of the ArgusLab4/AScore protocol in the structure-based binding affinity prediction of various inhibitors of group-1 and group-2 influenza virus neuraminidases (NAs) | en |
dc.type | article | |
dc.rights.license | ARR | |
dc.citation.epage | 324 | |
dc.citation.issue | 4 | |
dc.citation.other | 35(4): 311-324 | |
dc.citation.rank | M23 | |
dc.citation.spage | 311 | |
dc.citation.volume | 35 | |
dc.identifier.doi | 10.1080/08927020802430752 | |
dc.identifier.rcub | conv_556 | |
dc.identifier.scopus | 2-s2.0-68149157302 | |
dc.identifier.wos | 000264134600008 | |
dc.type.version | publishedVersion |
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