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On the need for an international effort to capture, share and use crystallization screening data

Newman, Janet; Bolton, Evan; Muller-Dieckmann, Jochen; Fazio, Vincent J.; Gallagher, D. Travis; Lovell, David; Luft, Joseph R.; Peat, Thomas S; Ratcliffe, David; Sayle, Roger A.; Snell, Edward H.; Vallotton, Pascal; Taylor, Kerry; Velanker, Sameer; von Delft, Frank

Description

When crystallization screening is conducted many outcomes are observed but typically the only trial recorded in the literature is the condition that yielded the crystal(s) used for subsequent diffraction studies. The initial hit that was optimized and the results of all the other trials are lost. These missing results contain information that would be useful for an improved general understanding of crystallization. This paper provides a report of a crystallization data exchange (XDX) workshop...[Show more]

dc.contributor.authorNewman, Janet
dc.contributor.authorBolton, Evan
dc.contributor.authorMuller-Dieckmann, Jochen
dc.contributor.authorFazio, Vincent J.
dc.contributor.authorGallagher, D. Travis
dc.contributor.authorLovell, David
dc.contributor.authorLuft, Joseph R.
dc.contributor.authorPeat, Thomas S
dc.contributor.authorRatcliffe, David
dc.contributor.authorSayle, Roger A.
dc.contributor.authorSnell, Edward H.
dc.contributor.authorVallotton, Pascal
dc.contributor.authorTaylor, Kerry
dc.contributor.authorVelanker, Sameer
dc.contributor.authorvon Delft, Frank
dc.date.accessioned2015-12-13T22:22:25Z
dc.identifier.issn1744-3091
dc.identifier.urihttp://hdl.handle.net/1885/72245
dc.description.abstractWhen crystallization screening is conducted many outcomes are observed but typically the only trial recorded in the literature is the condition that yielded the crystal(s) used for subsequent diffraction studies. The initial hit that was optimized and the results of all the other trials are lost. These missing results contain information that would be useful for an improved general understanding of crystallization. This paper provides a report of a crystallization data exchange (XDX) workshop organized by several international large-scale crystallization screening laboratories to discuss how this information may be captured and utilized. A group that administers a significant fraction of the worlds crystallization screening results was convened, together with chemical and structural data informaticians and computational scientists who specialize in creating and analysing large disparate data sets. The development of a crystallization ontology for the crystallization community was proposed. This paper (by the attendees of the workshop) provides the thoughts and rationale leading to this conclusion. This is brought to the attention of the wider audience of crystallographers so that they are aware of these early efforts and can contribute to the process going forward.
dc.publisherBlackwell Publishing Ltd
dc.rightsAuthor/s retain copyright
dc.sourceActa Crystallographica Section F: Structural Biology and Crystallization Communications
dc.subjectKeywords: crystallization; factual database; review; X ray crystallography; Crystallization; Crystallography, X-Ray; Databases, Factual crystallization ontology; crystallization screening data
dc.titleOn the need for an international effort to capture, share and use crystallization screening data
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume68
dc.date.issued2012
local.identifier.absfor080606 - Global Information Systems
local.identifier.ariespublicationf5625xPUB3143
local.type.statusPublished Version
local.contributor.affiliationNewman, Janet, CSIRO Molecular and Health Technologies
local.contributor.affiliationBolton, Evan, NCBI, NLM, NIH, Department of Health and Human Services
local.contributor.affiliationMuller-Dieckmann, Jochen, EMBL Hamburg Outstation
local.contributor.affiliationFazio, Vincent J., Materials Science and Engineering, CSIRO
local.contributor.affiliationGallagher, D. Travis, National Institute for Standards and
local.contributor.affiliationLovell, David, CSIRO Plant Industry
local.contributor.affiliationLuft, Joseph R., Hauptman–Woodward Medical Research Institute
local.contributor.affiliationPeat, Thomas S, CSIRO Materials Science and Engineering
local.contributor.affiliationRatcliffe, David, CSIRO and NICTA
local.contributor.affiliationSayle, Roger A., NextMove Software
local.contributor.affiliationSnell, Edward H., Hauptman–Woodward Medical Research Institute
local.contributor.affiliationVallotton, Pascal, CSIRO
local.contributor.affiliationTaylor, Kerry, College of Engineering and Computer Science, ANU
local.contributor.affiliationVelanker, Sameer, CSIRO
local.contributor.affiliationvon Delft, Frank, Oxford University
local.bibliographicCitation.issue3
local.bibliographicCitation.startpage253
local.bibliographicCitation.lastpage258
local.identifier.doi10.1107/S1744309112002618
dc.date.updated2016-02-24T09:06:06Z
local.identifier.scopusID2-s2.0-84858990702
local.identifier.thomsonID000301921300002
dcterms.accessRightsOpen Access
CollectionsANU Research Publications

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