Will they co-crystallize?

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dc.contributor.author Wicker, Jerome G. P.
dc.contributor.author Crowley, Lorraine M.
dc.contributor.author Robshaw, Oliver
dc.contributor.author Little, Edmund J.
dc.contributor.author Stokes, Stephen P.
dc.contributor.author Cooper, Richard I.
dc.contributor.author Lawrence, Simon E.
dc.date.accessioned 2018-07-18T11:56:19Z
dc.date.available 2018-07-18T11:56:19Z
dc.date.issued 2017
dc.identifier.citation Wicker, 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/c7ce00587c en
dc.identifier.volume 19
dc.identifier.issued 36
dc.identifier.startpage 5336
dc.identifier.endpage 5340
dc.identifier.issn 1466-8033
dc.identifier.uri http://hdl.handle.net/10468/6472
dc.identifier.doi 10.1039/c7ce00587c
dc.description.abstract A 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.sponsorship Irish Research Council (RS/2011/462); Engineering and Physical Sciences Research Council (EP/L50503/1); Science and Technology Facilities Council (Postgraduate studentship) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Royal Society of Chemistry en
dc.relation.uri http://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.uri https://creativecommons.org/licenses/by/3.0/
dc.subject Hydrogen-bond acceptors en
dc.subject Pharmaceutical cocrystals en
dc.subject ROC curve en
dc.subject Paracetamol en
dc.subject Design en
dc.subject Acids en
dc.subject Salt en
dc.subject Pyridine en
dc.subject Area en
dc.title Will they co-crystallize?
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Simon Lawrence, Chemistry, University College Cork, Cork, Ireland. +353-21-490-3000 Email: simon.lawrence@ucc.ie en
dc.internal.availability Full text available en
dc.description.version Published Version en
dc.contributor.funder Irish Research Council
dc.contributor.funder Engineering and Physical Sciences Research Council
dc.contributor.funder Science and Technology Facilities Council
dc.contributor.funder Science Foundation Ireland
dc.description.status Peer reviewed en
dc.identifier.journaltitle CrystEngComm en
dc.internal.IRISemailaddress simon.lawrence@ucc.ie en
dc.relation.project info: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.project info:eu-repo/grantAgreement/SFI/SFI Strategic Research Cluster/07/SRC/B1158/IE/SRC SSPS: Solid State Pharmaceuticals Cluster (SSPC)/


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© 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. Except where otherwise noted, this item's license is described as © 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.
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