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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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Improving the accuracy of protein secondary structure prediction using structural alignment
Download2006
Gallin, W.J., Wishart, D.S., Montgomerie, S., Sundararaj, S.
Background: The accuracy of protein secondary structure prediction has steadily improved over the past 30 years. Now many secondary structure prediction methods routinely achieve an accuracy (Q3) of about 75%. We believe this accuracy could be further improved by including structure (as opposed...
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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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MetaboMiner – semi-automated identification of metabolites from 2D NMR spectra of complex biofluids
Download2008
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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2005
Van Domselaar, G.H., Maiti, R., Wishart, D.S.
MovieMaker is a web server that allows short (~10 s), downloadable movies of protein motions to be generated. It accepts PDB files or PDB accession numbers as input and automatically calculates, renders and merges the necessary image files to create colourful animations covering a wide range of...
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PA-GOSUB: A searchable database of model organism protein sequences with their predicted GO molecular function and subcellular localization
Download2005
Poulin, B., Lu, P., Wishart, D.S., Szafron, D., Lamb, N., Eisner, R., Pearcy, B., Ngo, D., Fyshe, A., Grenier, R.
PA-GOSUB (Proteome Analyst: Gene Ontology Molecular Function and Subcellular Localization) is a publicly available, web-based, searchable and downloadable database that contains the sequences, predicted GO molecular functions and predicted subcellular localizations of more than 107 000 proteins...
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2004
Wishart, D.S., Stothard, P., Dong, X., Forsythe, I.
PlasMapper is a comprehensive web server that automatically generates and annotates high-quality circular plasmid maps. Taking only the plasmid/vector DNA sequence as input, PlasMapper uses sequence pattern matching and BLAST alignment to automatically identify and label common promoters,...
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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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2006
Wishart, D.S., Neal, S., Berjanskii, M.V.
Every year between 500 and 1000 peptide and protein structures are determined by NMR and deposited into the Protein Data Bank. However, the process of NMR structure determination continues to be a manually intensive and time-consuming task. One of the most tedious and error-prone aspects of this...