Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/5761
DC FieldValueLanguage
dc.contributor.authorT., Tuccinardien_us
dc.contributor.authorBotta, Maurizioen_us
dc.contributor.authorGiordano, Antonioen_us
dc.contributor.authorA., Martinellien_us
dc.date.accessioned2021-03-30T15:54:57Z-
dc.date.available2021-03-30T15:54:57Z-
dc.date.issued2010-
dc.identifier.issn1549-9596en_US
dc.identifier.urihttp://hdl.handle.net/20.500.12779/5761-
dc.description22522en_US
dc.description.abstractA database of about 700 high-resolution kinase structures was used to test the reliability of 17 docking procedures (using six docking software packages) by means of self- and cross-docking studies. The analysis of about 80 000 docking calculations suggests that the docking of an unknown ligand into a kinase has a probability of only 30−37% to be a correct ligand pose. However, based on the hypothesis that docking calculations are more reliable if the ligand to be docked is similar to the ligand present in the complex from which the target docking protein has been extracted, we propose an automated procedure that is able to improve the docking accuracy, suggest the best protein for docking studies, and assess the statistical reliability of docking calculations. The results were also transferred to the homology modeling field and led us to propose an alternative strategy based on ligand similarity for the development of kinase models whose experimental structure was not known. Our results suggest that in many cases this approach can give better results than the classical homology modeling procedure based exclusively on the sequence homology.en_US
dc.language.isoenen_US
dc.relationNoneen_US
dc.relation.ispartofJOURNAL OF CHEMICAL INFORMATION AND MODELINGen_US
dc.titleProtein Kinases: docking and homology modeling reliabilityen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/ci100161zen_US
dc.identifier.scopus2-s2.0-77956024845en_US
dc.identifier.isiWOS:000281022300012en_US
dc.relation.volume50en_US
dc.description.firstpage1432en_US
dc.description.lastpage1441en_US
dc.description.thirdmissionNot applicableen_US
item.cerifentitytypePublications-
item.grantfulltextnone-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypeArticle-
item.fulltextNo Fulltext-
crisitem.author.orcid0000-0003-0456-6995-
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