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Results: 1 to 20 of 23

1.

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.

2.

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.

PMID:
23497723
[PubMed]
Free PMC Article
3.

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
[PubMed - indexed for MEDLINE]
4.

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. Epub 2012 Jun 7. Review.

PMID:
22683805
[PubMed - indexed for MEDLINE]
Free Article
5.

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.

PMID:
22166170
[PubMed]
Free PMC Article
6.

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.

PMID:
22075173
[PubMed]
Free PMC Article
7.

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.

PMID:
21999457
[PubMed]
Free PMC Article
8.

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.

PMID:
21999342
[PubMed]
Free PMC Article
9.

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. Epub 2011 Jul 14.

PMID:
21757467
[PubMed - indexed for MEDLINE]
Free Article
10.

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.

PMID:
21569523
[PubMed]
Free PMC Article
11.

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.

PMID:
21388575
[PubMed]
Free PMC Article
12.

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.

PMID:
20591161
[PubMed]
Free PMC Article
13.

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.

PMID:
20346188
[PubMed - indexed for MEDLINE]
Free PMC Article
14.

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.

PMID:
19958528
[PubMed - indexed for MEDLINE]
Free PMC Article
15.

XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services.

Wagener J, Spjuth O, Willighagen EL, Wikberg JE.

BMC Bioinformatics. 2009 Sep 4;10:279. doi: 10.1186/1471-2105-10-279.

PMID:
19732427
[PubMed - indexed for MEDLINE]
Free PMC Article
16.

Userscripts for the life sciences.

Willighagen EL, O'Boyle NM, Gopalakrishnan H, Jiao D, Guha R, Steinbeck C, Wild DJ.

BMC Bioinformatics. 2007 Dec 21;8:487.

PMID:
18154664
[PubMed - indexed for MEDLINE]
Free PMC Article
17.

Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML vocabulary for spectral data.

Kuhn S, Helmus T, Lancashire RJ, Murray-Rust P, Rzepa HS, Steinbeck C, Willighagen EL.

J Chem Inf Model. 2007 Nov-Dec;47(6):2015-34. Epub 2007 Sep 22.

PMID:
17887743
[PubMed - indexed for MEDLINE]
18.

Bioclipse: an open source workbench for chemo- and bioinformatics.

Spjuth O, Helmus T, Willighagen EL, Kuhn S, Eklund M, Wagener J, Murray-Rust P, Steinbeck C, Wikberg JE.

BMC Bioinformatics. 2007 Feb 22;8:59.

PMID:
17316423
[PubMed - indexed for MEDLINE]
Free PMC Article
19.

Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.

Steinbeck C, Hoppe C, Kuhn S, Floris M, Guha R, Willighagen EL.

Curr Pharm Des. 2006;12(17):2111-20. Review.

PMID:
16796559
[PubMed - indexed for MEDLINE]
20.

The Blue Obelisk-interoperability in chemical informatics.

Guha R, Howard MT, Hutchison GR, Murray-Rust P, Rzepa H, Steinbeck C, Wegner J, Willighagen EL.

J Chem Inf Model. 2006 May-Jun;46(3):991-8.

PMID:
16711717
[PubMed - indexed for MEDLINE]

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