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dc.contributor.authorMeyers, J
dc.contributor.authorCarter, M
dc.contributor.authorMok, NY
dc.contributor.authorBrown, N
dc.date.accessioned2016-09-28T15:29:07Z
dc.date.issued2016-09
dc.identifier.citationFuture medicinal chemistry, 2016, 8 (14), pp. 1753 - 1767
dc.identifier.issn1756-8919
dc.identifier.urihttps://repository.icr.ac.uk/handle/internal/157
dc.identifier.eissn1756-8927
dc.identifier.doi10.4155/fmc-2016-0095
dc.description.abstractAim Many medicinal chemistry-relevant structures and core scaffolds tend toward geometric planarity, which hampers the optimization of physicochemical properties desirable in drug-like molecules. As challenging drug target classes emerge, the exploitation of molecular three-dimensionality in lead optimization is becoming increasingly important. While recent interest has emphasized the importance of enhanced three-dimensionality in molecular fragment designs, the extent to which this is required in core scaffolds remains unclear.Materials & methods Three computational methods, Scaffold Tree deconstruction, Synthetic Disconnection Rules retrosynthetic deconstruction and virtual library enumeration, are applied, together with the descriptors plane of best fit and principal moments of inertia, to investigate the origins of three-dimensionality in drug-like molecules.Conclusion This study informs on the stage at which molecular three-dimensionality should be considered in drug design.
dc.formatPrint-Electronic
dc.format.extent1753 - 1767
dc.languageeng
dc.language.isoeng
dc.subjectHumans
dc.subjectPharmaceutical Preparations
dc.subjectMolecular Structure
dc.subjectDrug Design
dc.subjectChemistry, Pharmaceutical
dc.subjectSmall Molecule Libraries
dc.titleOn the origins of three-dimensionality in drug-like molecules.
dc.typeJournal Article
rioxxterms.versionofrecord10.4155/fmc-2016-0095
rioxxterms.licenseref.startdate2016-09
rioxxterms.typeJournal Article/Review
dc.relation.isPartOfFuture medicinal chemistry
pubs.issue14
pubs.notesNo embargo
pubs.organisational-group/ICR
pubs.organisational-group/ICR/Primary Group
pubs.organisational-group/ICR/Primary Group/ICR Divisions
pubs.organisational-group/ICR/Primary Group/ICR Divisions/Cancer Therapeutics
pubs.organisational-group/ICR/Primary Group/ICR Divisions/Cancer Therapeutics/Medicinal Chemistry 1
pubs.organisational-group/ICR
pubs.organisational-group/ICR/Primary Group
pubs.organisational-group/ICR/Primary Group/ICR Divisions
pubs.organisational-group/ICR/Primary Group/ICR Divisions/Cancer Therapeutics
pubs.organisational-group/ICR/Primary Group/ICR Divisions/Cancer Therapeutics/Medicinal Chemistry 1
pubs.publication-statusPublished
pubs.volume8
pubs.embargo.termsNo embargo
icr.researchteamMedicinal Chemistry 1en_US
atmire.cua.enabled
dc.contributor.icrauthorBrown, Nathanen
dc.contributor.icrauthorMok, Ngaien
dc.contributor.icrauthorMeyers, Joshuaen


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