Development of an ontology for the description of crystallization experiments and results is proposed

Benvenuti

Berman

Bourne

Carter

Charles

Chayen

Collins

Cumbaa

D. Travis Gallagher

David Lovell

David Ratcliffe

Edward H. Snell

Evan E. Bolton

Frank von Delft

Gorrec

Hall

Jancarik

Janet Newman

Jochen Müller-Dieckmann

Joseph R. Luft

Kerry Taylor

Kimber

Luft

Newman

Page

Pascal Vallotton

Peat

Price

Roger A. Sayle

Rupp

Sameer Velanker

Segelke

Slabinski

Snell

Soldatova

Thomas S. Peat

Tung

Vincent J. Fazio

Walker

English

PubMed

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

Newman, J

Bolton, EE

Müller-Dieckmann, J

Fazio, VJ

Gallagher, DT

Lovell, D

Luft, JR

Peat, TS

Ratcliffe, D

Sayle, RA

Snell, EH

Taylor, K

Vallotton, P

Velanker, S

von Delft, F

Oxford University Research Archive (ORA)

Acta Crystallographica Section F Structural Biology and Crystallization Communications

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

Crossref

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

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

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.

Name not available

Newman, Janet

Bolton, Evan

Mueller-Dieckmann, Jochen

Fazio, Vincent

Gallagher, D. Travis

Lovell, David

Luft, Joseph

Peat, Thomas

Ratcliffe, David

Sayle, Roger

Snell, Edward

Taylor, Kerry

Vallotton, Pascal

Velanker, Sameer

von Delft, Frank

Queensland University of Technology ePrints Archive

Oxford University Research Archive

426. scientific comment 258 Newman et al.  Developing a crystallization ontology Acta Cryst.

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

Abstract

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Oxford University Research Archive (ORA)

Crossref

Name not available

Queensland University of Technology ePrints Archive

Oxford University Research Archive