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Items: 1 to 20 of 29

1.

SPLASH, a hashed identifier for mass spectra.

Wohlgemuth G, Mehta SS, Mejia RF, Neumann S, Pedrosa D, Pluskal T, Schymanski EL, Willighagen EL, Wilson M, Wishart DS, Arita M, Dorrestein PC, Bandeira N, Wang M, Schulze T, Salek RM, Steinbeck C, Nainala VC, Mistrik R, Nishioka T, Fiehn O.

Nat Biotechnol. 2016 Nov 8;34(11):1099-1101. doi: 10.1038/nbt.3689. No abstract available.

PMID:
27824832
2.

XMetDB: an open access database for xenobiotic metabolism.

Spjuth O, Rydberg P, Willighagen EL, Evelo CT, Jeliazkova N.

J Cheminform. 2016 Sep 15;8:47. doi: 10.1186/s13321-016-0161-3.

3.

Using the Semantic Web for Rapid Integration of WikiPathways with Other Biological Online Data Resources.

Waagmeester A, Kutmon M, Riutta A, Miller R, Willighagen EL, Evelo CT, Pico AR.

PLoS Comput Biol. 2016 Jun 23;12(6):e1004989. doi: 10.1371/journal.pcbi.1004989.

4.

WikiPathways: capturing the full diversity of pathway knowledge.

Kutmon M, Riutta A, Nunes N, Hanspers K, Willighagen EL, Bohler A, Mélius J, Waagmeester A, Sinha SR, Miller R, Coort SL, Cirillo E, Smeets B, Evelo CT, Pico AR.

Nucleic Acids Res. 2016 Jan 4;44(D1):D488-94. doi: 10.1093/nar/gkv1024.

5.

RRegrs: an R package for computer-aided model selection with multiple regression models.

Tsiliki G, Munteanu CR, Seoane JA, Fernandez-Lozano C, Sarimveis H, Willighagen EL.

J Cheminform. 2015 Sep 15;7:46. doi: 10.1186/s13321-015-0094-2.

6.

Automatically visualise and analyse data on pathways using PathVisioRPC from any programming environment.

Bohler A, Eijssen LM, van Iersel MP, Leemans C, Willighagen EL, Kutmon M, Jaillard M, Evelo CT.

BMC Bioinformatics. 2015 Aug 23;16:267. doi: 10.1186/s12859-015-0708-8.

7.

The ChEMBL database as linked open data.

Willighagen EL, Waagmeester A, Spjuth O, Ansell P, Williams AJ, Tkachenko V, Hastings J, Chen B, Wild DJ.

J Cheminform. 2013 May 8;5(1):23. doi: 10.1186/1758-2946-5-23.

8.

Applications of the InChI in cheminformatics with the CDK and Bioclipse.

Spjuth O, Berg A, Adams S, Willighagen EL.

J Cheminform. 2013 Mar 13;5(1):14. doi: 10.1186/1758-2946-5-14.

9.

Accessing, using, and creating chemical property databases for computational toxicology modeling.

Williams AJ, Ekins S, Spjuth O, Willighagen EL.

Methods Mol Biol. 2012;929:221-41.

PMID:
23007432
10.

Open PHACTS: semantic interoperability for drug discovery.

Williams AJ, Harland L, Groth P, Pettifer S, Chichester C, Willighagen EL, Evelo CT, Blomberg N, Ecker G, Goble C, Mons B.

Drug Discov Today. 2012 Nov;17(21-22):1188-98. doi: 10.1016/j.drudis.2012.05.016. Review.

11.

New developments on the cheminformatics open workflow environment CDK-Taverna.

Truszkowski A, Jayaseelan KV, Neumann S, Willighagen EL, Zielesny A, Steinbeck C.

J Cheminform. 2011 Dec 13;3:54. doi: 10.1186/1758-2946-3-54.

12.

Computational toxicology using the OpenTox application programming interface and Bioclipse.

Willighagen EL, Jeliazkova N, Hardy B, Grafström RC, Spjuth O.

BMC Res Notes. 2011 Nov 10;4:487. doi: 10.1186/1756-0500-4-487.

13.

OSCAR4: a flexible architecture for chemical text-mining.

Jessop DM, Adams SE, Willighagen EL, Hawizy L, Murray-Rust P.

J Cheminform. 2011 Oct 14;3(1):41. doi: 10.1186/1758-2946-3-41.

14.

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.

O'Boyle NM, Guha R, Willighagen EL, Adams SE, Alvarsson J, Bradley JC, Filippov IV, Hanson RM, Hanwell MD, Hutchison GR, James CA, Jeliazkova N, Lang AS, Langner KM, Lonie DC, Lowe DM, Pansanel J, Pavlov D, Spjuth O, Steinbeck C, Tenderholt AL, Theisen KJ, Murray-Rust P.

J Cheminform. 2011 Oct 14;3(1):37. doi: 10.1186/1758-2946-3-37.

15.

Elemental composition determination based on MS(n).

Rojas-Chertó M, Kasper PT, Willighagen EL, Vreeken RJ, Hankemeier T, Reijmers TH.

Bioinformatics. 2011 Sep 1;27(17):2376-83. doi: 10.1093/bioinformatics/btr409.

PMID:
21757467
16.

Resource description framework technologies in chemistry.

Willighagen EL, Brändle MP.

J Cheminform. 2011 May 13;3(1):15. doi: 10.1186/1758-2946-3-15. No abstract available.

17.

Linking the Resource Description Framework to cheminformatics and proteochemometrics.

Willighagen EL, Alvarsson J, Andersson A, Eklund M, Lampa S, Lapins M, Spjuth O, Wikberg JE.

J Biomed Semantics. 2011 Mar 7;2 Suppl 1:S6. doi: 10.1186/2041-1480-2-S1-S6.

18.

Towards interoperable and reproducible QSAR analyses: Exchange of datasets.

Spjuth O, Willighagen EL, Guha R, Eklund M, Wikberg JE.

J Cheminform. 2010 Jun 30;2(1):5. doi: 10.1186/1758-2946-2-5.

19.

CDK-Taverna: an open workflow environment for cheminformatics.

Kuhn T, Willighagen EL, Zielesny A, Steinbeck C.

BMC Bioinformatics. 2010 Mar 29;11:159. doi: 10.1186/1471-2105-11-159.

20.

Bioclipse 2: a scriptable integration platform for the life sciences.

Spjuth O, Alvarsson J, Berg A, Eklund M, Kuhn S, Mäsak C, Torrance G, Wagener J, Willighagen EL, Steinbeck C, Wikberg JE.

BMC Bioinformatics. 2009 Dec 3;10:397. doi: 10.1186/1471-2105-10-397.

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