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dc.contributor.authorGarcia-sosa, A.
dc.contributor.authorMancera, Ricardo
dc.date.accessioned2017-01-30T13:11:01Z
dc.date.available2017-01-30T13:11:01Z
dc.date.created2008-11-12T23:32:21Z
dc.date.issued2006
dc.identifier.citationGarcia-sosa, Alfonso and Mancera, Ricardo. 2006. The effect of tightly-bound water molecules on scaffold diversity in computer-aided de novo ligand design of CDK2 inhibitors. Journal of Molecular Modeling 12: 422-431.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/29203
dc.identifier.doi10.1007/s00894-005-0063-1
dc.description.abstract

We have determined the effects that tightly bound water molecules have on the de novo design of cyclin-dependent kinase-2 (CDK2) ligands. In particular, we have analyzed the impact of a specific structural water molecule on the chemical diversity and binding mode of ligands generated through a de novo structure-based ligand generation method in the binding site of CDK2. The tightly bound water molecule modifies the size and shape of the binding site and we have found that it also imposed constraints on the observed binding modes of the generated ligands. This in turn had the indirect effect of reducing the chemical diversity of the underlying molecular scaffolds that were able to bind to the enzyme satisfactorily.

dc.publisherSpringer
dc.subjectStructure-based - drug design
dc.subjectHydration
dc.subjectSolvation
dc.subjectCDK2
dc.titleThe effect of tightly-bound water molecules on scaffold diversity in computer-aided de novo ligand design of CDK2 inhibitors
dc.typeJournal Article
dcterms.source.volume12
dcterms.source.startPage422
dcterms.source.endPage431
dcterms.source.titleJournal of Molecular Modeling
curtin.note

The original publication is available at http://www.springerlink.com

curtin.identifierEPR-1310
curtin.accessStatusOpen access
curtin.facultyDivision of Health Sciences
curtin.facultySchool of Pharmacy


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