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  • Low, Yen S. (författare)

Cheminformatics-aided pharmacovigilance : application to Stevens-Johnson Syndrome

  • Artikel/kapitelEngelska2016

Förlag, utgivningsår, omfång ...

  • 2015-10-24
  • Oxford University Press (OUP),2016
  • printrdacarrier

Nummerbeteckningar

  • LIBRIS-ID:oai:DiVA.org:su-135045
  • https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-135045URI
  • https://doi.org/10.1093/jamia/ocv127DOI

Kompletterande språkuppgifter

  • Språk:engelska
  • Sammanfattning på:engelska

Ingår i deldatabas

Klassifikation

  • Ämneskategori:ref swepub-contenttype
  • Ämneskategori:art swepub-publicationtype

Anmärkningar

  • Objective Quantitative Structure-Activity Relationship (QSAR) models can predict adverse drug reactions (ADRs), and thus provide early warnings of potential hazards. Timely identification of potential safety concerns could protect patients and aid early diagnosis of ADRs among the exposed. Our objective was to determine whether global spontaneous reporting patterns might allow chemical substructures associated with Stevens-Johnson Syndrome (SJS) to be identified and utilized for ADR prediction by QSAR models. Materials and Methods Using a reference set of 364 drugs having positive or negative reporting correlations with SJS in the VigiBase global repository of individual case safety reports (Uppsala Monitoring Center, Uppsala, Sweden), chemical descriptors were computed from drug molecular structures. Random Forest and Support Vector Machines methods were used to develop QSAR models, which were validated by external 5-fold cross validation. Models were employed for virtual screening of DrugBank to predict SJS actives and inactives, which were corroborated using knowledge bases like VigiBase, ChemoText, and MicroMedex (Truven Health Analytics Inc, Ann Arbor, Michigan). Results We developed QSAR models that could accurately predict if drugs were associated with SJS (area under the curve of 75%-81%). Our 10 most active and inactive predictions were substantiated by SJS reports (or lack thereof) in the literature. Discussion Interpretation of QSAR models in terms of significant chemical descriptors suggested novel SJS structural alerts. Conclusions We have demonstrated that QSAR models can accurately identify SJS active and inactive drugs. Requiring chemical structures only, QSAR models provide effective computational means to flag potentially harmful drugs for subsequent targeted surveillance and pharmacoepidemiologic investigations.

Ämnesord och genrebeteckningar

Biuppslag (personer, institutioner, konferenser, titlar ...)

  • Caster, OlaStockholms universitet,Institutionen för data- och systemvetenskap,Uppsala Monitoring Center, Sweden(Swepub:su)olca0104 (författare)
  • Bergvall, Tomas (författare)
  • Fourches, Denis (författare)
  • Zang, Xiaoling (författare)
  • Norén, G. NiklasStockholms universitet,Matematiska institutionen,Uppsala Monitoring Center, Sweden (författare)
  • Rusyn, Ivan (författare)
  • Edwards, Ralph (författare)
  • Tropsha, Alexander (författare)
  • Stockholms universitetInstitutionen för data- och systemvetenskap (creator_code:org_t)

Sammanhörande titlar

  • Ingår i:JAMIA Journal of the American Medical Informatics Association: Oxford University Press (OUP)23:5, s. 968-9781067-50271527-974X

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