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dc.contributor.authorWang, R.
dc.contributor.authorZhou, L.
dc.contributor.authorZuo, Zhili
dc.contributor.authorMa, X.
dc.contributor.authorYang, M.
dc.date.accessioned2017-01-30T12:51:09Z
dc.date.available2017-01-30T12:51:09Z
dc.date.created2011-06-22T20:01:27Z
dc.date.issued2010
dc.identifier.citationWang, Rong and Zhou, Lu and Zuo, Zhili and Ma, Xiang and Yang, Min. 2010. 3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA. Molecular Simulation. 36 (2): pp. 87-110.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/25978
dc.identifier.doi10.1080/08927020903115260
dc.description.abstract

Three-dimensional quantitative structure–activity relationship (3D-QSAR) studies were performed on a series of substituted 1,4-dihydroindeno[1,2-c]pyrazoles inhibitors, using molecular docking and comparative molecular field analysis (CoMFA). The docking results from GOLD 3.0.1 provide a reliable conformational alignment scheme for the 3D-QSAR model. Based on the docking conformations and alignments, highly predictive CoMFA model was built with cross-validated q 2 value of 0.534 and non-cross-validated partial least-squares analysis with the optimum components of six showed a conventional r 2 value of 0.911. The predictive ability of this model was validated by the testing set with a conventional r 2 value of 0.812. Based on the docking and CoMFA, we have identified some key features of the 1,4-dihydroindeno[1,2-c]pyrazoles derivatives that are responsible for checkpoint kinase 1 inhibitory activity. The analyses may be used to design more potent 1,4-dihydroindeno[1,2-c]pyrazoles derivatives and predict their activity prior to synthesis.

dc.publisherTaylor & Francis Ltd
dc.subjectcheckpoint kinase 1 (CHK1)
dc.subjectCoMFA
dc.subject3D-QSAR
dc.subjectsubstituted 1
dc.subject4-dihydroindeno[1
dc.subjectmolecular docking
dc.subject2-c]pyrazoles
dc.title3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA
dc.typeJournal Article
dcterms.source.volume36
dcterms.source.number2
dcterms.source.startPage87
dcterms.source.endPage110
dcterms.source.issn08927022
dcterms.source.titleMolecular Simulation
curtin.departmentSchool of Biomedical Sciences
curtin.accessStatusOpen access


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