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

Newman, J., Bolton, E. E., Müller-Dieckmann, J., Fazio, V. J., Gallagher, D. T., Lovell, D. R., Luft, J. R., Peat, T. S., Ratcliffe, D., Sayle, R. A., Snell, E. H., Taylor, K., Vallotton, P., Velanker, S., & Von Delft, F. (2012) On the need for an international effort to capture, share and use crystallization screening data. Acta Crystallographica Section F: Structural Biology and Crystallization Communications, 68(3), pp. 253-258.

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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 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. © 2012 International Union of Crystallography All rights reserved.

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ID Code: 79863
Item Type: Journal Article
Refereed: Yes
Keywords: crystallization ontology, crystallization screening data, crystallization, factual database, review, X ray crystallography, Crystallography, X-Ray, Databases, Factual
DOI: 10.1107/S1744309112002618
ISSN: 1744-3091
Subjects: Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000)
Australian and New Zealand Standard Research Classification > BIOLOGICAL SCIENCES (060000)
Divisions: Current > Schools > School of Electrical Engineering & Computer Science
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 07 Jan 2015 02:39
Last Modified: 21 Jan 2015 04:58

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