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Results: 1 to 20 of 71


SpeckTackle: JavaScript charts for spectroscopy.

Beisken S, Conesa P, Haug K, Salek RM, Steinbeck C.

J Cheminform. 2015 May 9;7:17. doi: 10.1186/s13321-015-0065-7. eCollection 2015.


BiNChE: a web tool and library for chemical enrichment analysis based on the ChEBI ontology.

Moreno P, Beisken S, Harsha B, Muthukrishnan V, Tudose I, Dekker A, Dornfeldt S, Taruttis F, Grosse I, Hastings J, Neumann S, Steinbeck C.

BMC Bioinformatics. 2015 Feb 21;16:56. doi: 10.1186/s12859-015-0486-3.


eNanoMapper: harnessing ontologies to enable data integration for nanomaterial risk assessment.

Hastings J, Jeliazkova N, Owen G, Tsiliki G, Munteanu CR, Steinbeck C, Willighagen E.

J Biomed Semantics. 2015 Mar 21;6:10. doi: 10.1186/s13326-015-0005-5. eCollection 2015.


Ten recommendations for software engineering in research.

Hastings J, Haug K, Steinbeck C.

Gigascience. 2014 Dec 4;3(1):31. doi: 10.1186/2047-217X-3-31. eCollection 2014.


A molecular fragment cheminformatics roadmap for mesoscopic simulation.

Truszkowski A, Daniel M, Kuhn H, Neumann S, Steinbeck C, Zielesny A, Epple M.

J Cheminform. 2014 Oct 4;6(1):45. eCollection 2014 Dec.


The potential utility of predicted one bond carbon-proton coupling constants in the structure elucidation of small organic molecules by NMR spectroscopy.

Venkata C, Forster MJ, Howe PW, Steinbeck C.

PLoS One. 2014 Nov 3;9(11):e111576. doi: 10.1371/journal.pone.0111576. eCollection 2014.


Updates in Rhea--a manually curated resource of biochemical reactions.

Morgat A, Axelsen KB, Lombardot T, Alcántara R, Aimo L, Zerara M, Niknejad A, Belda E, Hyka-Nouspikel N, Coudert E, Redaschi N, Bougueleret L, Steinbeck C, Xenarios I, Bridge A.

Nucleic Acids Res. 2015 Jan;43(Database issue):D459-64. doi: 10.1093/nar/gku961. Epub 2014 Oct 20.


Building blocks for automated elucidation of metabolites: natural product-likeness for candidate ranking.

Jayaseelan KV, Steinbeck C.

BMC Bioinformatics. 2014 Jul 5;15:234. doi: 10.1186/1471-2105-15-234.


The mzTab data exchange format: communicating mass-spectrometry-based proteomics and metabolomics experimental results to a wider audience.

Griss J, Jones AR, Sachsenberg T, Walzer M, Gatto L, Hartler J, Thallinger GG, Salek RM, Steinbeck C, Neuhauser N, Cox J, Neumann S, Fan J, Reisinger F, Xu QW, Del Toro N, Pérez-Riverol Y, Ghali F, Bandeira N, Xenarios I, Kohlbacher O, Vizcaíno JA, Hermjakob H.

Mol Cell Proteomics. 2014 Oct;13(10):2765-75. doi: 10.1074/mcp.O113.036681. Epub 2014 Jun 30.


Genome-wide association study of metabolic traits reveals novel gene-metabolite-disease links.

Rueedi R, Ledda M, Nicholls AW, Salek RM, Marques-Vidal P, Morya E, Sameshima K, Montoliu I, Da Silva L, Collino S, Martin FP, Rezzi S, Steinbeck C, Waterworth DM, Waeber G, Vollenweider P, Beckmann JS, Le Coutre J, Mooser V, Bergmann S, Genick UK, Kutalik Z.

PLoS Genet. 2014 Feb 20;10(2):e1004132. doi: 10.1371/journal.pgen.1004132. eCollection 2014 Feb.


Efficient ring perception for the Chemistry Development Kit.

May JW, Steinbeck C.

J Cheminform. 2014 Jan 30;6(1):3. doi: 10.1186/1758-2946-6-3.


Metabolic differences in ripening of Solanum lycopersicum 'Ailsa Craig' and three monogenic mutants.

Beisken S, Earll M, Baxter C, Portwood D, Ament Z, Kende A, Hodgman C, Seymour G, Smith R, Fraser P, Seymour M, Salek RM, Steinbeck C.

Sci Data. 2014 Sep 16;1:140029. doi: 10.1038/sdata.2014.29. eCollection 2014.


The role of reporting standards for metabolite annotation and identification in metabolomic studies.

Salek RM, Steinbeck C, Viant MR, Goodacre R, Dunn WB.

Gigascience. 2013 Oct 16;2(1):13. doi: 10.1186/2047-217X-2-13.


KNIME-CDK: Workflow-driven cheminformatics.

Beisken S, Meinl T, Wiswedel B, de Figueiredo LF, Berthold M, Steinbeck C.

BMC Bioinformatics. 2013 Aug 22;14:257. doi: 10.1186/1471-2105-14-257.


OntoQuery: easy-to-use web-based OWL querying.

Tudose I, Hastings J, Muthukrishnan V, Owen G, Turner S, Dekker A, Kale N, Ennis M, Steinbeck C.

Bioinformatics. 2013 Nov 15;29(22):2955-7. doi: 10.1093/bioinformatics/btt514. Epub 2013 Sep 5.


Dovetailing biology and chemistry: integrating the Gene Ontology with the ChEBI chemical ontology.

Hill DP, Adams N, Bada M, Batchelor C, Berardini TZ, Dietze H, Drabkin HJ, Ennis M, Foulger RE, Harris MA, Hastings J, Kale NS, de Matos P, Mungall CJ, Owen G, Roncaglia P, Steinbeck C, Turner S, Lomax J.

BMC Genomics. 2013 Jul 29;14:513. doi: 10.1186/1471-2164-14-513.


Metingear: a development environment for annotating genome-scale metabolic models.

May JW, James AG, Steinbeck C.

Bioinformatics. 2013 Sep 1;29(17):2213-5. doi: 10.1093/bioinformatics/btt342. Epub 2013 Jun 13.


Dissemination of metabolomics results: role of MetaboLights and COSMOS.

Salek RM, Haug K, Steinbeck C.

Gigascience. 2013 May 17;2(1):8. doi: 10.1186/2047-217X-2-8.


LipidHome: a database of theoretical lipids optimized for high throughput mass spectrometry lipidomics.

Foster JM, Moreno P, Fabregat A, Hermjakob H, Steinbeck C, Apweiler R, Wakelam MJ, Vizcaíno JA.

PLoS One. 2013 May 7;8(5):e61951. doi: 10.1371/journal.pone.0061951. Print 2013.


The MetaboLights repository: curation challenges in metabolomics.

Salek RM, Haug K, Conesa P, Hastings J, Williams M, Mahendraker T, Maguire E, González-Beltrán AN, Rocca-Serra P, Sansone SA, Steinbeck C.

Database (Oxford). 2013 Apr 29;2013:bat029. doi: 10.1093/database/bat029. Print 2013.

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