Establishing a training set through the visual analysis of crystallization trials. Part I: approximately 150,000 images.
Structural crystallography aims to provide a three-dimensional representation of macromolecules. Many parts of the multistep process to produce the three-dimensional structural model have been automated, especially through various structural genomics projects. A key step is the production of crystals for diffraction. The target macromolecule is combined with a large and chemically diverse set of cocktails with some leading ideally, but infrequently, to crystallization. A variety of outcomes will be observed during these screening experiments that typically require human interpretation for classification. Human interpretation is neither scalable nor objective, highlighting the need to develop an automatic computer-based image classification. As a first step towards automated image classification, 147,456 images representing crystallization experiments from 96 different macromolecular samples were manually classified. Each image was classified by three experts into seven predefined categories or their combinations. The resulting data where all three observers are in agreement provides one component of a truth set for the development and rigorous testing of automated image-classification systems and provides information about the chemical cocktails used for crystallization. In this paper, the details of this study are presented.
Snell
Edward H
EH
Hauptman-Woodward Medical Research Institute, 700 Ellicott Street, Buffalo, NY 14203, USA. esnell@hwi.buffalo.edu
Luft
Joseph R
JR
Potter
Stephen A
SA
Lauricella
Angela M
AM
Gulde
Stacey M
SM
Malkowski
Michael G
MG
Koszelak-Rosenblum
Mary
M
Said
Meriem I
MI
Smith
Jennifer L
JL
Veatch
Christina K
CK
Collins
Robert J
RJ
Franks
Geoff
G
Thayer
Max
M
Cumbaa
Christian
C
Jurisica
Igor
I
Detitta
George T
GT
D000465:Algorithms; D003196:Computer Graphics; D003460:Crystallization; D018360:Crystallography, X-Ray / Q000145:classification / Q000379:methods*; D001330:Electronic Data Processing; D006801:Humans; D007091:Image Processing, Computer-Assisted / Q000145:classification / Q000379:methods*; D046911:Macromolecular Substances / Q000737:chemistry*; D008958:Models, Molecular; D013663:Teaching / Q000379:methods* / Q000639:trends
D046911:Macromolecular Substances