Will they co-crystallize?

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dc.contributor.authorWicker, Jerome G. P.
dc.contributor.authorCrowley, Lorraine M.
dc.contributor.authorRobshaw, Oliver
dc.contributor.authorLittle, Edmund J.
dc.contributor.authorStokes, Stephen P.
dc.contributor.authorCooper, Richard I.
dc.contributor.authorLawrence, Simon E.
dc.contributor.funderIrish Research Council
dc.contributor.funderEngineering and Physical Sciences Research Council
dc.contributor.funderScience and Technology Facilities Council
dc.contributor.funderScience Foundation Ireland
dc.date.accessioned2018-07-18T11:56:19Z
dc.date.available2018-07-18T11:56:19Z
dc.date.issued2017
dc.description.abstractA data-driven approach to predicting co-crystal formation reduces the number of experiments required to successfully produce new co-crystals. A machine learning algorithm trained on an in-house set of co-crystallization experiments results in a 2.6-fold enrichment of successful co-crystal formation in a ranked list of co-formers, using an unseen set of paracetamol test experiments.en
dc.description.sponsorshipIrish Research Council (RS/2011/462); Engineering and Physical Sciences Research Council (EP/L50503/1); Science and Technology Facilities Council (Postgraduate studentship)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationWicker, J. G. P., Crowley, L. M., Robshaw, O., Little, E. J., Stokes, S. P., Cooper, R. I. and Lawrence, S. E. (2017) 'Will they co-crystallize?', CrystEngComm, 19(36), pp. 5336-5340. doi: 10.1039/c7ce00587cen
dc.identifier.doi10.1039/c7ce00587c
dc.identifier.endpage5340
dc.identifier.issn1466-8033
dc.identifier.issued36
dc.identifier.journaltitleCrystEngCommen
dc.identifier.startpage5336
dc.identifier.urihttps://hdl.handle.net/10468/6472
dc.identifier.volume19
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Technology and Innovation Development Award (TIDA)/05/PICA/B802 TIDA 09/IE/Powder diffraction of pharmaceutical co-crystals/
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Strategic Research Cluster/07/SRC/B1158/IE/SRC SSPS: Solid State Pharmaceuticals Cluster (SSPC)/
dc.relation.urihttp://pubs.rsc.org/en/Content/ArticleLanding/2017/CE/C7CE00587C#!divAbstract
dc.rights© 2017, 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.en
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/
dc.subjectHydrogen-bond acceptorsen
dc.subjectPharmaceutical cocrystalsen
dc.subjectROC curveen
dc.subjectParacetamolen
dc.subjectDesignen
dc.subjectAcidsen
dc.subjectSalten
dc.subjectPyridineen
dc.subjectAreaen
dc.titleWill they co-crystallize?
dc.typeArticle (peer-reviewed)en
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