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dc.contributor.authorZloh, Mire
dc.contributor.authorSamaras, Eleftherios
dc.contributor.authorCalvo-Castro, Jesus
dc.contributor.authorGuirguis, Amira
dc.contributor.authorStair, Jacqueline
dc.contributor.authorKirton, Stewart
dc.date.accessioned2018-08-16T00:14:40Z
dc.date.available2018-08-16T00:14:40Z
dc.date.issued2017-11-17
dc.identifier.citationZloh , M , Samaras , E , Calvo-Castro , J , Guirguis , A , Stair , J & Kirton , S 2017 , ' Drowning in Diversity? A systematic way of clustering a representative set of new psychoactive substances ' , RSC Advances , vol. 7 , no. 84 , pp. 53181-53191 . https://doi.org/10.1039/c7ra09066h
dc.identifier.otherPURE: 12779988
dc.identifier.otherPURE UUID: f35a05e0-b961-412a-bfb4-bbe4a6303e2e
dc.identifier.otherScopus: 85035130572
dc.identifier.otherORCID: /0000-0001-8255-0660/work/62748686
dc.identifier.otherORCID: /0000-0003-1031-8648/work/48087080
dc.identifier.urihttp://hdl.handle.net/2299/20407
dc.descriptionPublished by the Royal Society of Chemistry. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.
dc.description.abstractNew psychoactive substances (NPS) can be generally described as a set of compounds that have been designed to mimic the effects of illegal recreational drugs, but are not subject to restriction or control with respect to existing regulation and legislation. In recent years, the number and chemical diversity of emergent NPS has increased substantially, and regulators have struggled to develop methods for accurate detection of NPS at the same rate. Existing approaches to NPS classification are pragmatic and/or semi-systematic and do not lend themselves to objective spectroscopic classification of emergent NPS. As such, this research discusses the identification of a systematic NPS classification based on chemical structures. A set of 478 NPS were grouped according to the similarity between their chemical structural features using hierarchical clustering and a maximum common substructure of 9 atoms, which included both hydrogen and heavy atoms. The rationale for including hydrogen atoms is that accurate spectroscopic identification of NPS will be dependent upon variations in substitution patterns in the molecules. This analysis generated 79 clusters, arising from 21 superclusters. The medoid substances of each cluster were used to form a dataset that was representative of the chemical space encompassed by known NPS. Subsequent categorisation of a test set of NPS showed that the test substances were assigned to an appropriate cluster when the Tanimoto similarity coefficient between the cluster medoid and the test substance was at least 0.5. This indicates that the cluster medoids could be used for assignment of emerging NPS to systematically-defined categories based on chemical structure. These medoids will also aid in the prediction of spectroscopic properties for emergent NPS, which will be invaluable for structure-based classifications and development of methods for detection of emerging NPS.en
dc.format.extent11
dc.language.isoeng
dc.relation.ispartofRSC Advances
dc.titleDrowning in Diversity? A systematic way of clustering a representative set of new psychoactive substancesen
dc.contributor.institutionDepartment of Pharmacy, Pharmacology and Postgraduate Medicine
dc.contributor.institutionCentre for Research into Topical Drug Delivery and Toxicology
dc.contributor.institutionNatural Product Chemistry and Drug Design
dc.contributor.institutionMedicinal and Analytical Chemistry
dc.contributor.institutionPsychopharmacology, Drug Misuse and Novel Psychoactive Substances Unit
dc.contributor.institutionCentre for Health Services and Clinical Research
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionCentre for Clinical Practice, Safe Medicines and Drug Misuse Research
dc.contributor.institutionCentre for Hazard Detection and Protection Research
dc.contributor.institutionNanopharmaceutics
dc.description.statusPeer reviewed
rioxxterms.versionVoR
rioxxterms.versionofrecordhttps://doi.org/10.1039/c7ra09066h
rioxxterms.typeJournal Article/Review
herts.preservation.rarelyaccessedtrue


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