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http://hdl.handle.net/2445/135006
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DC Field | Value | Language |
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dc.contributor.author | Granadino Roldán, José M. | - |
dc.contributor.author | Garzón, Andrés | - |
dc.contributor.author | Gómez Gutiérrez, Patrícia | - |
dc.contributor.author | Pasamontes Funes, Ignacio | - |
dc.contributor.author | Tomás Belenguer, Maria Santos | - |
dc.contributor.author | Rubio Martínez, Jaime | - |
dc.date.accessioned | 2019-06-13T11:29:21Z | - |
dc.date.available | 2019-06-13T11:29:21Z | - |
dc.date.issued | 2018-01-17 | - |
dc.identifier.issn | 1756-8919 | - |
dc.identifier.uri | http://hdl.handle.net/2445/135006 | - |
dc.description.abstract | AIM: Rescoring of docking-binding poses can significantly improve molecular docking results. Our aim was to evaluate postprocessing docking protocols in order to determine the most suitable methodology for the study of the binding of congeneric compounds to protein kinases. MATERIALS & METHODS: Diverse ligand-receptor poses generated after docking were submitted to different relaxation protocols. The Molecular Mechanics Poisson-Boltzmann (Generalized Born) Surface Area approach was applied for the evaluation of the binding affinity of complexes obtained. The performance of various Molecular Mechanics Poisson-Boltzmann (Generalized Born) Surface Area methodologies was compared. RESULTS: The inclusion of a postprocessing protocol after docking enhances the quality of the results, although the best methodology is system dependent. CONCLUSION: An examination of the interactions established has allowed us to suggest useful modifications for the design of new type II inhibitors. | - |
dc.format.extent | 22 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Future Science | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.4155/fmc-2017-0156 | - |
dc.relation.ispartof | Future Medicinal Chemistry, 2018, vol. 10, p. 297-318 | - |
dc.relation.uri | https://doi.org/10.4155/fmc-2017-0156 | - |
dc.rights | (c) Future Science, 2018 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Disseny de medicaments | - |
dc.subject.classification | Proteïnes supressores de tumors | - |
dc.subject.other | Drug design | - |
dc.subject.other | Tumor suppressor protein | - |
dc.title | A Multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 680432 | - |
dc.date.updated | 2019-06-13T11:29:21Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) |
Files in This Item:
File | Description | Size | Format | |
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680432.pdf | 4.88 MB | Adobe PDF | View/Open |
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