Egon Willighagen's Publications

M. Scott Marshall, Richard Boyce, Helena F. Deus, Jun Zhao, Egon L. Willighagen, Matthias Samwald, Elgar Pichler, Janos Hajagos, Eric Prud’hommeaux, Susie Stephens (2012) Emerging practices for mapping and linking life sciences data using RDF — A case series. In Web Semantics: Science, Services and Agents on the World Wide Web.

Egon L Willighagen, Nina Jeliazkova, Barry Hardy, Roland C Grafström, Ola Spjuth (2011) Computational toxicology using the OpenTox application programming interface and Bioclipse., 487. In BMC research notes 4 (1).

M. Rojas-Cherto, P. T. Kasper, E. L. Willighagen, R. Vreeken, T. Hankemeier, T. Reijmers (2011) Elemental Composition determination based on MSn, btr409-. In Bioinformatics.

Matthias Samwald, Anja Jentzsch, Christopher Bouton, Claus Stie Kallesoe, Egon Willighagen, Janos Hajagos, M Scott Marshall, Eric Prud'hommeaux, Oktie Hassenzadeh, Elgar Pichler, Susie Stephens (2011) Linked open drug data for pharmaceutical research and development, 19. In Journal of Cheminformatics 3 (1).

Egon L Willighagen, Jonathan Alvarsson, Annsofie Andersson, Martin Eklund, Samuel Lampa, Maris Lapins, Ola Spjuth, Jarl ES Wikberg (2011) Linking the Resource Description Framework to cheminformatics and proteochemometrics, S6. In Journal of Biomedical Semantics 2 (Suppl 1).

Noel O'Boyle, Rajarshi Guha, Egon Willighagen, Samuel Adams, Jonathan Alvarsson, Jean Bradley, Igor Filippov, Robert Hanson, Marcus Hanwell, Geoffrey Hutchison, Craig James, Nina Jeliazkova, Andrew Lang, Karol Langner, David Lonie, Daniel Lowe, Jerome Pansanel, Dmitry Pavlov, Ola Spjuth, Christoph Steinbeck, Adam Tenderholt, Kevin Theisen, Peter Rust (2011) Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. In Journal of Cheminformatics 3 (1).

David Jessop, Sam Adams, Egon Willighagen, Lezan Hawizy, Peter Rust (2011) OSCAR4: a flexible architecture for chemical text-mining. In Journal of Cheminformatics 3 (1).

Egon L Willighagen, Martin P Brändle (2011) Resource description framework technologies in chemistry, 15. In Journal of Cheminformatics 3 (1).

Janna Hastings, Leonid Chepelev, Egon Willighagen, Nico Adams, Christoph Steinbeck, Michel Dumontier (2011) The Chemical Information Ontology: Provenance and Disambiguation for Chemical Data on the Biological Semantic Web, e25513. In PLoS ONE 6 (10).

Thomas Kuhn, Egon L Willighagen, Achim Zielesny, Christoph Steinbeck (2010) CDK-Taverna: an open workflow environment for cheminformatics., 159. In BMC bioinformatics 11 (1).

Gert Wohlgemuth, Pradeep Kumar Haldiya, Egon Willighagen, Tobias Kind, Oliver Fiehn (2010) The Chemical Translation Service (CTS) - a web-based tool to improve standardization of metabolomic reports., btq476-. In Bioinformatics (Oxford, England) 26 (20).

Ola Spjuth, Egon L Willighagen, Rajarshi Guha, Martin Eklund, Jarl Es E Wikberg (2010) Towards interoperable and reproducible QSAR analyses: Exchange of datasets.. In Journal of Cheminformatics 2 (1).

Ola Spjuth, Jonathan Alvarsson, Arvid Berg, Martin Eklund, Stefan Kuhn, Carl Mäsak, Gilleain Torrance, Johannes Wagener, Egon L Willighagen, Christoph Steinbeck, Jarl E S Wikberg (2009) Bioclipse 2: a scriptable integration platform for the life sciences., 397. In BMC Bioinformatics 10 (1).

Johannes Wagener, Ola Spjuth, Egon L Willighagen, Jarl E S Wikberg (2009) XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services., 279. In BMC Bioinformatics 10 (1).

Ola Spjuth, Tobias Helmus, Egon L Willighagen, Stefan Kuhn, Martin Eklund, Johannes Wagener, Peter Murray-Rust, Christoph Steinbeck, Jarl E S Wikberg (2007) Bioclipse: an open source workbench for chemo- and bioinformatics., 59. In BMC Bioinformatics 8 (1).

Stefan Kuhn, Tobias Helmus, RJ Robert J Lancashire, Peter Murray-Rust, HS Henry S Rzepa, Christoph Steinbeck, EL Egon L Willighagen (2007) Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML vocabulary for spectral data., 2015-34. In Journal of chemical information and modeling 47 (6).

E. L. Willighagen, R. Wehrens, W. Melssen, R. de Gelder, L. M. C. Buydens (2007) Supervised Self-Organizing Maps in Crystal Property and Structure Prediction, 1738-1745. In Crystal Growth & Design 7 (9).

Egon L Willighagen, Noel M O'Boyle, Harini Gopalakrishnan, Dazhi Jiao, Rajarshi Guha, Christoph Steinbeck, David J Wild (2007) Userscripts for the life sciences., 487. In BMC bioinformatics 8 (1).

R Wehrens, EL Willighagen (2006) Mapping databases of X-ray powder patterns, 24 - 28. In RNews 6 (3).

E. L Willighagen, R. Wehrens, L. M C Buydens (2006) Molecular Chemometrics, 189-198. In Critical Reviews in Analytical Chemistry 36 (3).

EL L Willighagen, HM M G W Denissen, R Wehrens, LM M C Buydens (2006) On the use of 1H and 13C 1D NMR spectra as QSPR descriptors., 487-94. In Journal of chemical information and modeling 46 (2).

Christoph Steinbeck, Christian Hoppe, Stefan Kuhn, Matteo Floris, Rajarshi Guha, Egon L Willighagen (2006) Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics., 2111-20. In Current pharmaceutical design 12 (17).

Rajarshi Guha, Michael T Howard, Geoffrey R Hutchison, Peter Murray-Rust, Henry Rzepa, Christoph Steinbeck, Jörg Wegner, Egon L Willighagen (2006) The Blue Obelisk-interoperability in chemical informatics., 991-8. In Journal of chemical information and modeling 46 (3).

E L Willighagen, R Wehrens, P Verwer, R de Gelder, L M C Buydens (2005) Method for the computational comparison of crystal structures., 29-36. In Acta crystallographica. Section B, Structural science 61 (Pt 1).

Christoph Steinbeck, Yongquan Han, Stefan Kuhn, Oliver Horlacher, Edgar Luttmann, Egon Willighagen (2003) The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics., 493-500. In Journal of chemical information and computer sciences 43 (2).

Petrus J. J. A. J J A Buijnsters, C L García-Rodríguez, Egon L. L Willighagen, Nico A. J. M. A J M Sommerdijk, Andreas Kremer, Patrick Camilleri, Martinus C. C Feiters, Roeland J. M. J M Nolte, Binne Zwanenburg, Cristina L. García Rodríguez (2002) Cationic Gemini Surfactants Based on Tartaric Acid: Synthesis, Aggregation, Monolayer Behaviour, and Interaction with DNA, 1397-1406. In European Journal of Organic Chemistry 2002 (8).

E L Willighagen (2001) Processing CML conventions in Java. In Internet Journal of Chemistry.

S Krause, EL L Willighagen, C Steinbeck (2000) JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures, 93 - 98. In Molecules.