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2009
Wishart, D.S., Psychogios, N., Young, N., Xia, J.
Metabolomics is a newly emerging field of ‘omics’ research that is concerned with characterizing large numbers of metabolites using NMR, chromatography and mass spectrometry. It is frequently used in biomarker identification and the metabolic profiling of cells, tissues or organisms. The data...
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2009
Bassett, E., Wishart, D.S., Lu, P., MacDonnell, C., Berjanskii, M., Zhou, J., Liang, J., Zhou, Y., Cruz, J.A., Lin, G., Tang, P.
GeNMR (GEnerate NMR structures) is a web server for rapidly generating accurate 3D protein structures using sequence data, NOE-based distance restraints and/or NMR chemical shifts as input. GeNMR accepts distance restraints in XPLOR or CYANA format as well as chemical shift files in either SHIFTY...
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2009
Lewis, A., Wishart, D.S., Guo, A.C., Gautam, B., Tzur, D., Sobsey, C.A., Shaykhutdinov, R., Fradette, R., De Souza, A., Cruz, J.A., Xiong, Y., Bouatra, S., Mandal, R., Psychogios, N., Sinelnikov, I., Vogel, H.J., Fang, L., Peng, J., Xia, J., Li, L., Knox, C., Shrivastava, S., Clements, M., Lim, E., Eisner, R., Cheng, D., Dawe, M., Zuniga, A., Young, N., Jia, L., Grenier, R., Hau, D.D., Huang, P., Nazyrova, A., Liu, P., Forsythe, I., Dong, E., Clive, D.
The Human Metabolome Database (HMDB, http:// www.hmdb.ca (http://www.hmdb.ca)) is a richly annotated resource that is designed to address the broad needs of biochemists, clinical chemists, physicians, medical geneticists, nutritionists and members of the metabolomics community. Since its first...
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Spatiotemporal integration of molecular and anatomical data in virtual reality using semantic mapping
Download2009
Janzen, R.P., Dong, X., Gordon, P.M., Soh, J., Wishart, D.S., Sabhaney, A., Turinsky, A.L., Sensen, C.W., Chang, J., Hau, D., Xia, J., Trinh, Q.M.
We have developed a computational framework for spatiotemporal integration of molecular and anatomical datasets in a virtual reality environment. Using two case studies involving gene expression data and pharmacokinetic data, respectively, we demonstrate how existing knowledge bases for molecular...
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PolySearch: A web-based text mining system for extracting relationships between human diseases, genes, mutations, drugs and metabolites
Download2008
Stothard, P., Damaraju, S., Wishart, D.S., Young, N., Cheng, D., Knox, C.
A particular challenge in biomedical text mining is to find ways of handling ‘comprehensive’ or ‘associative’ queries such as ‘Find all genes associated with breast cancer’. Given that many queries in genomics, proteomics or metabolomics involve these kind of comprehensive searches we believe...
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MetaboMiner – semi-automated identification of metabolites from 2D NMR spectra of complex biofluids
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Tang, P., Wishart, D.S., Xia, J., Bjorndahl, T.C.
Background One-dimensional (1D) 1H nuclear magnetic resonance (NMR) spectroscopy is widely used in metabolomic studies involving biofluids and tissue extracts. There are several software packages that support compound identification and quantification via 1D 1H NMR by spectral fitting...
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PROTEUS2: A Web Server for Comprehensive Protein Structure Prediction and Structure-Based Annotation
Download2008
Shrivistava, S., Berjanskii, M., Wishart, D.S., Cruz, J.A., Arndt, D., Montgomerie, S.
PROTEUS2 is a web server designed to support comprehensive protein structure prediction and structure-based annotation. PROTEUS2 accepts either single sequences (for directed studies) or multiple sequences (for whole proteome annotation) and predicts the secondary and, if possible, tertiary...
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CS23D: A web server for rapid protein structure generation using NMR chemical shifts and sequence data
Download2008
Wishart, D.S., Berjanskii, M., Arndt, D., Lin, G., Tang, P., Zhou, J.
CS23D (chemical shift to 3D structure) is a web server for rapidly generating accurate 3D protein structures using only assigned nuclear magnetic resonance (NMR) chemical shifts and sequence data as input. Unlike conventional NMR methods, CS23D requires no NOE and/or J-coupling data to perform...
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Genomic sequence and activity of KS10, a transposable phage of the Burkholderia cepacia complex
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Seed, K.D., Lynch, K.H., Dennis, J.J., Goudie, A.D., Wishart, D.S., Shrivastava, S., Stothard, P.
Background: The Burkholderia cepacia complex (BCC) is a versatile group of Gram negative organisms that can be found throughout the environment in sources such as soil, water, and plants. While BCC bacteria can be involved in beneficial interactions with plants, they are also considered...