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dc.contributor.authorGranadino Roldán, José M.-
dc.contributor.authorGarzón, Andrés-
dc.contributor.authorGómez Gutiérrez, Patrícia-
dc.contributor.authorPasamontes Funes, Ignacio-
dc.contributor.authorTomás Belenguer, Maria Santos-
dc.contributor.authorRubio Martínez, Jaime-
dc.description.abstractAIM: 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.extent22 p.-
dc.publisherFuture Science-
dc.relation.isformatofVersió postprint del document publicat a:
dc.relation.ispartofFuture Medicinal Chemistry, 2018, vol. 10, p. 297-318-
dc.rights(c) Future Science, 2018-
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)-
dc.subject.classificationDisseny de medicaments-
dc.subject.classificationProteïnes supressores de tumors-
dc.subject.otherDrug design-
dc.subject.otherTumor suppressor protein-
dc.titleA Multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors-
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

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