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dc.contributor.authorMazraati Tajabadi, Fatemehen_US
dc.contributor.authorCampitelli, Marcen_US
dc.contributor.authorQuinn, Ronalden_US
dc.date.accessioned2017-05-03T11:15:27Z
dc.date.available2017-05-03T11:15:27Z
dc.date.issued2013en_US
dc.date.modified2014-06-11T03:12:07Z
dc.identifier.issn22137793en_US
dc.identifier.doi10.1007/s40362-013-0014-7en_US
dc.identifier.urihttp://hdl.handle.net/10072/58568
dc.description.abstractFraction sp3 (Fsp3) values were used to compare the flatness of known scaffolds (used as privileged structures, drug scaffolds, and in scaffold-hopping approaches) and natural product (NP) scaffolds. The vast majority of the known synthetic scaffolds are planar with Fsp3 values/0.45 while the NP scaffold set is composed of mainly non-flat scaffolds. The identification of new or novel scaffolds to provide libraries of small diverse bioactive compounds is of the utmost importance to chemical biology and medicinal chemistry research. Non-flat scaffolds embedded in NPs may explore neglected areas of chemical space. We performed a scaffold abstraction from the dictionary of natural products (DNP), which resulted in 15,822 scaffolds. From this scaffold set, the vast majority (70 %), are non-flat scaffolds with Fsp3 value[0.45. These non-flat scaffolds may cover 83 % of ring systems that are absent from screening set.en_US
dc.description.peerreviewedYesen_US
dc.description.publicationstatusYesen_US
dc.format.extent767700 bytes
dc.format.mimetypeapplication/pdf
dc.languageEnglishen_US
dc.language.isoen_US
dc.publisherSpringer Netherlandsen_US
dc.publisher.placeNetherlandsen_US
dc.relation.ispartofstudentpublicationYen_US
dc.relation.ispartofpagefrom141en_US
dc.relation.ispartofpageto151en_US
dc.relation.ispartofissue1-2en_US
dc.relation.ispartofjournalSpringer Science Reviewsen_US
dc.relation.ispartofvolume1en_US
dc.rights.retentionYen_US
dc.subject.fieldofresearchCheminformatics and Quantitative Structure-Activity Relationshipsen_US
dc.subject.fieldofresearchcode030404en_US
dc.titleScaffold Flatness: Reversing the Trenden_US
dc.typeJournal articleen_US
dc.type.descriptionC1 - Peer Reviewed (HERDC)en_US
dc.type.codeC - Journal Articlesen_US
gro.facultyGriffith Sciences, Griffith Institute for Drug Discoveryen_US
gro.rights.copyright© The Author(s) 2013. This is a Springer Open Choice license agreement which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.en_US
gro.date.issued2013
gro.hasfulltextFull Text


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