title: On the need for an international effort to capture, share and use crystallization screening data.
abstract: 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 world's 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.
authors.affiliation: Materials Science and Engineering, CSIRO, 343 Royal Parade, Parkville, VIC 3052, Australia. janet.newman@csiro.au
authors.forename: Janet
authors.initials: J
authors.lastname: Newman
authors.forename: Evan E
authors.initials: EE
authors.lastname: Bolton
authors.forename: Jochen
authors.initials: J
authors.lastname: Müller-Dieckmann
authors.forename: Vincent J
authors.initials: VJ
authors.lastname: Fazio
authors.forename: D Travis
authors.initials: DT
authors.lastname: Gallagher
authors.forename: David
authors.initials: D
authors.lastname: Lovell
authors.forename: Joseph R
authors.initials: JR
authors.lastname: Luft
authors.forename: Thomas S
authors.initials: TS
authors.lastname: Peat
authors.forename: David
authors.initials: D
authors.lastname: Ratcliffe
authors.forename: Roger A
authors.initials: RA
authors.lastname: Sayle
authors.forename: Edward H
authors.initials: EH
authors.lastname: Snell
authors.forename: Kerry
authors.initials: K
authors.lastname: Taylor
authors.forename: Pascal
authors.initials: P
authors.lastname: Vallotton
authors.forename: Sameer
authors.initials: S
authors.lastname: Velanker
authors.forename: Frank
authors.initials: F
authors.lastname: von Delft
mesh_terms: D003460:Crystallization; D018360:Crystallography, X-Ray; D016208:Databases, Factual