
Christoph Steinbeck
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2020 – today
- 2020
- [j61]Maria Sorokina
, Christoph Steinbeck
:
Review on natural products databases: where to find data in 2020. J. Cheminformatics 12(1): 20 (2020) - [j60]Kohulan Rajan, Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck
:
A review of optical chemical structure recognition tools. J. Cheminformatics 12(1): 60 (2020) - [j59]Kohulan Rajan, Achim Zielesny, Christoph Steinbeck
:
DECIMER: towards deep learning for chemical image recognition. J. Cheminformatics 12(1): 65 (2020) - [j58]Jonas Schaub
, Achim Zielesny
, Christoph Steinbeck
, Maria Sorokina
:
Too sweet: cheminformatics for deglycosylation in natural products. J. Cheminformatics 12(1): 67 (2020)
2010 – 2019
- 2019
- [j57]Payam Emami Khoonsari, Pablo Moreno
, Sven Bergmann, Joachim Burman, Marco Capuccini, Matteo Carone, Marta Cascante
, Pedro de Atauri, Carles Foguet
, Alejandra N. González-Beltrán, Thomas Hankemeier
, Kenneth Haug
, Sijin He
, Stephanie Herman, David Johnson
, Namrata Kale, Anders Larsson, Steffen Neumann, Kristian Peters
, Luca Pireddu
, Philippe Rocca-Serra, Pierrick Roger, Rico Rueedi, Christoph Ruttkies, Noureddin Sadawi
, Reza M. Salek
, Susanna-Assunta Sansone, Daniel Schober
, Vitaly A. Selivanov, Etienne A. Thévenot, Michael van Vliet, Gianluigi Zanetti, Christoph Steinbeck
, Kim Kultima
, Ola Spjuth:
Interoperable and scalable data analysis with microservices: applications in metabolomics. Bioinform. 35(19): 3752-3760 (2019) - [j56]Sebastian Fritsch
, Stefan Neumann, Jonas Schaub
, Christoph Steinbeck
, Achim Zielesny
:
ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK). J. Cheminformatics 11(1): 37:1-37:8 (2019) - [j55]Maria Sorokina
, Christoph Steinbeck
:
NaPLeS: a natural products likeness scorer - web application and database. J. Cheminformatics 11(1): 55:1-55:7 (2019) - 2017
- [j54]Martin Larralde
, Thomas N. Lawson, Ralf J. M. Weber, Pablo Moreno
, Kenneth Haug
, Philippe Rocca-Serra, Mark R. Viant, Christoph Steinbeck
, Reza M. Salek
:
mzML2ISA & nmrML2ISA: generating enriched ISA-Tab metadata files from metabolomics XML data. Bioinform. 33(16): 2598-2600 (2017) - [j53]Egon L. Willighagen
, John W. Mayfield
, Jonathan Alvarsson
, Arvid Berg, Lars Carlsson
, Nina Jeliazkova
, Stefan Kuhn
, Tomás Pluskal
, Miquel Rojas-Chertó
, Ola Spjuth
, Gilleain M. Torrance
, Chris T. A. Evelo
, Rajarshi Guha
, Christoph Steinbeck
:
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. J. Cheminformatics 9(1): 33:1-33:19 (2017) - 2016
- [j52]Syed Asad Rahman
, Gilliean Torrance, Lorenzo Baldacci, Sergio Martínez Cuesta, Franz Fenninger, Nimish Gopal, Saket Choudhary
, John W. May, Gemma L. Holliday
, Christoph Steinbeck
, Janet M. Thornton
:
Reaction Decoder Tool (RDT): extracting features from chemical reactions. Bioinform. 32(13): 2065-2066 (2016) - [j51]Neil Swainston
, Janna Hastings
, Adriano Dekker
, Venkatesh Muthukrishnan
, John W. May, Christoph Steinbeck
, Pedro Mendes:
libChEBI: an API for accessing the ChEBI database. J. Cheminformatics 8(1): 11:1-11:6 (2016) - [j50]Yannick Djoumbou
, Roman Eisner, Craig Knox, Leonid L. Chepelev, Janna Hastings
, Gareth Owen
, Eoin Fahy, Christoph Steinbeck
, Shankar Subramanian, Evan Bolton, Russell Greiner, David S. Wishart:
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy. J. Cheminformatics 8(1): 61:1-61:20 (2016) - [j49]Janna Hastings
, Gareth Owen
, Adriano Dekker
, Marcus Ennis
, Namrata Kale, Venkatesh Muthukrishnan
, Steve Turner, Neil Swainston, Pedro Mendes, Christoph Steinbeck
:
ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res. 44(Database-Issue): 1214-1219 (2016) - 2015
- [j48]Janna Hastings
, Nina Jeliazkova
, Gareth Owen
, Georgia Tsiliki
, Cristian R. Munteanu
, Christoph Steinbeck
, Egon L. Willighagen
:
eNanoMapper: harnessing ontologies to enable data integration for nanomaterial risk assessment. J. Biomed. Semant. 6: 10 (2015) - [j47]Pablo Moreno
, Stephan Beisken, Bhavana Harsha
, Venkatesh Muthukrishnan
, Ilinca Tudose
, Adriano Dekker
, Stefanie Dornfeldt, Franziska Taruttis, Ivo Grosse, Janna Hastings
, Steffen Neumann, Christoph Steinbeck
:
BiNChE: A web tool and library for chemical enrichment analysis based on the ChEBI ontology. BMC Bioinform. 16: 56:1-56:7 (2015) - [j46]Stephan Beisken, Pablo Conesa, Kenneth Haug, Reza M. Salek, Christoph Steinbeck:
SpeckTackle: JavaScript charts for spectroscopy. J. Cheminformatics 7: 17:1-17:6 (2015) - [j45]Anne Morgat
, Kristian B. Axelsen
, Thierry Lombardot
, Rafael Alcántara, Lucila Aimo
, Mohamed Zerara, Anne Niknejad
, Eugeni Belda
, Nevila Hyka-Nouspikel, Elisabeth Coudert
, Nicole Redaschi
, Lydie Bougueleret, Christoph Steinbeck
, Ioannis Xenarios, Alan Bridge
:
Updates in Rhea - a manually curated resource of biochemical reactions. Nucleic Acids Res. 43(Database-Issue): 459-464 (2015) - [c13]Janna Hastings, Neil Swainston, Venkatesh Muthukrishnan, Namrata Kale, Adriano Dekker, Gareth Owen, Steve Turner, Pedro Mendes, Christoph Steinbeck:
ChEBI for systems biology and metabolic modelling. ICBO 2015 - 2014
- [j44]Kalai Vanii Jayaseelan
, Christoph Steinbeck
:
Building blocks for automated elucidation of metabolites: natural product-likeness for candidate ranking. BMC Bioinform. 15: 234 (2014) - [j43]John W. May, Christoph Steinbeck
:
Efficient ring perception for the Chemistry Development Kit. J. Cheminformatics 6(1): 3 (2014) - [j42]Andreas Truszkowski, Mirco Daniel, Hubert Kuhn, Stefan Neumann, Christoph Steinbeck
, Achim Zielesny, Matthias Epple
:
A molecular fragment cheminformatics roadmap for mesoscopic simulation. J. Cheminformatics 6(1): 45 (2014) - 2013
- [j41]Reza M. Salek
, Kenneth Haug
, Pablo Conesa
, Janna Hastings
, Mark Williams, Tejasvi Mahendraker, Eamonn Maguire, Alejandra N. González-Beltrán
, Philippe Rocca-Serra, Susanna-Assunta Sansone
, Christoph Steinbeck
:
The MetaboLights repository: curation challenges in metabolomics. Database J. Biol. Databases Curation 2013 (2013) - [j40]John W. May, A. Gordon James, Christoph Steinbeck
:
Metingear: a development environment for annotating genome-scale metabolic models. Bioinform. 29(17): 2213-2215 (2013) - [j39]Ilinca Tudose
, Janna Hastings
, Venkatesh Muthukrishnan
, Gareth Owen
, Steve Turner, Adriano Dekker
, Namrata Kale
, Marcus Ennis
, Christoph Steinbeck
:
OntoQuery: easy-to-use web-based OWL querying. Bioinform. 29(22): 2955-2957 (2013) - [j38]Paula de Matos, Jennifer A. Cham
, Hong Cao, Rafael Alcántara
, Francis Rowland
, Rodrigo Lopez
, Christoph Steinbeck
:
The Enzyme Portal: A case study in applying user-centred design methods in bioinformatics. BMC Bioinform. 14: 103 (2013) - [j37]Stephan Beisken, Thorsten Meinl, Bernd Wiswedel, Luis F. de Figueiredo
, Michael R. Berthold, Christoph Steinbeck
:
KNIME-CDK: Workflow-driven Cheminformatics. BMC Bioinform. 14: 257 (2013) - [j36]Christoph Steinbeck:
Review of "Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)" by Mikhail E Elyashberg, Antony Williams and Kirill Blinov. J. Cheminformatics 5: 29 (2013) - [j35]Janna Hastings, Pablo Conesa, Adriano Dekker, Marcus Ennis, Kenneth Haug, Kalai Vanii Jayaseelan, Namrata Kale, Tejasvi Mahendraker, Pablo Moreno, Venkatesh Muthukrishnan, Gareth Owen, Reza M. Salek, Steve Turner, Christoph Steinbeck:
Expanding natural product chemistry resources at the EBI. J. Cheminformatics 5(S-1): 43 (2013) - [j34]Janna Hastings
, Paula de Matos, Adriano Dekker
, Marcus Ennis
, Bhavana Harsha
, Namrata Kale
, Venkatesh Muthukrishnan
, Gareth Owen
, Steve Turner, Mark Williams, Christoph Steinbeck
:
The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013. Nucleic Acids Res. 41(Database-Issue): 456-463 (2013) - [j33]Rafael Alcántara
, Joseph Onwubiko
, Hong Cao, Paula de Matos, Jennifer A. Cham
, Julius O. B. Jacobsen
, Gemma L. Holliday
, Julia D. Fischer, Syed Asad Rahman
, Bijay Jassal
, Mickael Goujon, Francis Rowland
, Sameer Velankar
, Rodrigo Lopez
, John P. Overington
, Gerard J. Kleywegt
, Henning Hermjakob
, Claire O'Donovan
, Maria Jesus Martin
, Janet M. Thornton
, Christoph Steinbeck
:
The EBI enzyme portal. Nucleic Acids Res. 41(Database-Issue): 773-780 (2013) - [j32]Kenneth Haug
, Reza M. Salek
, Pablo Conesa
, Janna Hastings
, Paula de Matos, Mark Rijnbeek, Tejasvi Mahendraker, Mark Williams, Steffen Neumann, Philippe Rocca-Serra, Eamonn Maguire, Alejandra N. González-Beltrán
, Susanna-Assunta Sansone
, Julian L. Griffin, Christoph Steinbeck
:
MetaboLights - an open-access general-purpose repository for metabolomics studies and associated meta-data. Nucleic Acids Res. 41(Database-Issue): 781-786 (2013) - [c12]María Herrero-Zazo, Janna Hastings, Isabel Segura-Bedmar, Samuel Croset, Paloma Martínez, Christoph Steinbeck:
An Ontology for Drug-drug Interactions. SWAT4LS 2013 - 2012
- [j31]Leonid L. Chepelev, Janna Hastings
, Marcus Ennis, Christoph Steinbeck
, Michel Dumontier
:
Self-organizing ontology of biochemically relevant small molecules. BMC Bioinform. 13: 3 (2012) - [j30]Kalai Vanii
, Pablo Moreno
, Andreas Truszkowski, Peter Ertl
, Christoph Steinbeck
:
Natural product-likeness score revisited: an open-source, open-data implementation. BMC Bioinform. 13: 106 (2012) - [j29]Lian Duan, Janna Hastings, Paula de Matos, Marcus Ennis, Christoph Steinbeck:
Structured chemical class definitions and automated matching for chemical ontology evolution. J. Cheminformatics 4(S-1): 5 (2012) - [j28]Janna Hastings
, Despoina Magka, Colin R. Batchelor
, Lian Duan, Robert Stevens, Marcus Ennis
, Christoph Steinbeck
:
Structure-based classification and ontology in chemistry. J. Cheminformatics 4: 8 (2012) - [j27]Rafael Alcántara
, Kristian B. Axelsen
, Anne Morgat
, Eugeni Belda
, Elisabeth Coudert
, Alan Bridge
, Hong Cao, Paula de Matos, Marcus Ennis
, Steve Turner, Gareth Owen
, Lydie Bougueleret, Ioannis Xenarios
, Christoph Steinbeck
:
Rhea - a manually curated resource of biochemical reactions. Nucleic Acids Res. 40(Database-Issue): 754-760 (2012) - [j26]Katrina Pavelin
, Jennifer A. Cham
, Paula de Matos, Catherine Brooksbank
, Graham Cameron, Christoph Steinbeck
:
Bioinformatics Meets User-Centred Design: A Perspective. PLoS Comput. Biol. 8(7) (2012) - [c11]Janna Hastings, Paula de Matos, Adriano Dekker, Marcus Ennis, Venkatesh Muthukrishnan, Steve Turner, Gareth Owen, Christoph Steinbeck:
Modular Extensions to the ChEBI Ontology. ICBO 2012 - [i1]Janna Hastings, Colin R. Batchelor, Fabian Neuhaus, Christoph Steinbeck:
What's in an 'is about' link? Chemical diagrams and the Information Artifact Ontology. CoRR abs/1204.4805 (2012) - 2011
- [j25]Janna Hastings
, Nico Adams
, Marcus Ennis
, Duncan Hull
, Christoph Steinbeck:
Chemical ontologies: what are they, what are they for and what are the challenges. J. Cheminformatics 3(S-1): 4 (2011) - [j24]Andreas Truszkowski, Stefan Neumann, Achim Zielesny, Egon L. Willighagen
, Christoph Steinbeck:
CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution. J. Cheminformatics 3(S-1): 5 (2011) - [j23]Christoph Steinbeck, Stefan Kuhn, Kalai Vanii Jayaseelan
, Pablo Moreno:
Computational metabolomics - a field at the boundaries of cheminformatics and bioinformatics. J. Cheminformatics 3(S-1): 6 (2011) - [j22]Pablo Moreno, Kalai Vanii Jayaseelan, Christoph Steinbeck:
Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues. J. Cheminformatics 3(S-1): 19 (2011) - [j21]Noel M. O'Boyle
, Rajarshi Guha, Egon L. Willighagen
, Sam E. Adams
, Jonathan Alvarsson
, Jean-Claude Bradley
, Igor V. Filippov, Robert M. Hanson, Marcus D. Hanwell
, Geoffrey R. Hutchison
, Craig A. James, Nina Jeliazkova
, Andrew S. I. D. Lang, Karol M. Langner
, David C. Lonie, Daniel M. Lowe, Jérôme Pansanel, Dmitry Pavlov, Ola Spjuth
, Christoph Steinbeck
, Adam L. Tenderholt, Kevin J. Theisen, Peter Murray-Rust
:
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. J. Cheminformatics 3: 37 (2011) - [j20]Andreas Truszkowski, Kalai Vanii Jayaseelan
, Stefan Neumann, Egon L. Willighagen
, Achim Zielesny, Christoph Steinbeck
:
New developments on the cheminformatics open workflow environment CDK-Taverna. J. Cheminformatics 3: 54 (2011) - [c10]Janna Hastings, Colin R. Batchelor, Fabian Neuhaus, Christoph Steinbeck:
What's in an 'is about' Link? Chemical Diagrams and the Information Artifact Ontology. ICBO 2011 - [c9]Janna Hastings, Paula de Matos, Adriano Dekker, Marcus Ennis, Kenneth Haug, Zara Josephs, Gareth Owen, Steve Turner, Christoph Steinbeck:
Recent Developments in the ChEBI Ontology. ICBO 2011 - [c8]Ying Yan, Janna Hastings, Jee-Hyub Kim, Stefan Schulz, Christoph Steinbeck, Dietrich Rebholz-Schuhmann:
Use of Multiple Ontologies to Characterize the Bioactivity of Small Molecules. ICBO 2011 - [c7]Janna Hastings, Ludger Jansen, Christoph Steinbeck, Stefan Schulz:
Modelling Threshold Phenomena in OWL: Metabolite Concentrations as Evidence For Disorders. OWLED 2011 - [c6]Janna Hastings
, Colin R. Batchelor, Christoph Steinbeck
, Stefan Schulz:
Modularization Requirements in Bio-Ontologies: A Case Study of ChEbi. WoMO 2011: 63-70 - 2010
- [j19]Thomas Kuhn, Egon L. Willighagen
, Achim Zielesny, Christoph Steinbeck
:
CDK-Taverna: an open workflow environment for cheminformatics. BMC Bioinform. 11: 159 (2010) - [j18]Paula de Matos, Adriano Dekker, Marcus Ennis, Janna Hastings, Kenneth Haug, Steve Turner, Christoph Steinbeck
:
ChEBI: a chemistry ontology and database. J. Cheminformatics 2(S-1): 6 (2010) - [j17]Hubert Kuhn, Stefan Neumann, Christoph Steinbeck, Carsten Wittekindt, Achim Zielesny:
Molecular fragments chemoinformatics. J. Cheminformatics 2(S-1): 14 (2010) - [j16]Mark Rijnbeek, Christoph Steinbeck:
OrChem: an open source chemistry search engine for Oracle. J. Cheminformatics 2(S-1): 28 (2010) - [j15]Stefan Kuhn, Christoph Steinbeck:
Progress on an open source computer-assisted structure elucidation suite (SENECA). J. Cheminformatics 2(S-1): 34 (2010) - [j14]Paula de Matos, Rafael Alcántara
, Adriano Dekker
, Marcus Ennis
, Janna Hastings
, Kenneth Haug
, Inmaculada Spiteri, Steve Turner, Christoph Steinbeck
:
Chemical Entities of Biological Interest: an update. Nucleic Acids Res. 38(Database-Issue): 249-254 (2010) - [c5]Janna Hastings
, Colin R. Batchelor, Christoph Steinbeck, Stefan Schulz:
What are chemical structures and their relations? FOIS 2010: 257-270 - [c4]Colin R. Batchelor, Janna Hastings
, Christoph Steinbeck:
Ontological dependence, dispositions and institutional reality in chemistry. FOIS 2010: 271-284 - [c3]Janna Hastings, Michel Dumontier, Duncan Hull, Matthew Horridge, Christoph Steinbeck, Robert Stevens, Ulrike Sattler, Tertia Hörne, Katarina Britz:
Representing Chemicals Using OWL, Description Graphs and Rules. OWLED 2010
2000 – 2009
- 2009
- [j13]Ola Spjuth
, Jonathan Alvarsson
, Arvid Berg, Martin Eklund, Stefan Kuhn, Carl Mäsak, Gilleain M. Torrance, Johannes Wagener
, Egon L. Willighagen
, Christoph Steinbeck
, Jarl E. S. Wikberg:
Bioclipse 2: A scriptable integration platform for the life sciences. BMC Bioinform. 10: 397 (2009) - [j12]Mark Rijnbeek, Christoph Steinbeck
:
OrChem - An open source chemistry search engine for Oracle®. J. Cheminformatics 1: 17 (2009) - [c2]Nico Adams, Paula de Matos, Adriano Dekker, Marcus Ennis, Janna Hastings, Kenneth Haug, Duncan Hull, Zara Josephs, Pablo Moreno, Steve Turner, Christoph Steinbeck:
Semantic access to chemistry data with the ChEBI ontology and web services. SWAT4LS 2009 - 2008
- [j11]Stefan Kuhn, Björn Egert, Steffen Neumann, Christoph Steinbeck
:
Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction. BMC Bioinform. 9 (2008) - [j10]K. A. Blinov, Y. D. Smurnyy, M. E. Elyashberg, T. S. Churanova, M. Kvasha, Christoph Steinbeck
, B. A. Lefebvre, A. J. Williams:
Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source. J. Chem. Inf. Model. 48(3): 550-555 (2008) - [c1]Janna Hastings, Kirill Degtyarenko, Paula de Matos, Marcus Ennis, Christoph Steinbeck:
The ChEBI Ontology: An Ontology for Chemistry within a Biological Context. SWAT4LS 2008 - 2007
- [j9]Ola Spjuth
, Tobias Helmus, Egon L. Willighagen
, Stefan Kuhn, Martin Eklund, Johannes Wagener
, Peter Murray-Rust, Christoph Steinbeck
, Jarl E. S. Wikberg:
Bioclipse: an open source workbench for chemo- and bioinformatics. BMC Bioinform. 8 (2007) - [j8]Egon L. Willighagen
, Noel M. O'Boyle
, Harini Gopalakrishnan, Dazhi Jiao, Rajarshi Guha, Christoph Steinbeck
, David J. Wild:
Userscripts for the Life Sciences. BMC Bioinform. 8 (2007) - [j7]Stefan Kuhn, Tobias Helmus, Robert J. Lancashire, Peter Murray-Rust, Henry S. Rzepa, Christoph Steinbeck
, Egon L. Willighagen
:
Chemical Markup, XML, and the World Wide Web, 7. CMLSpect, an XML Vocabulary for Spectral Data. J. Chem. Inf. Model. 47(6): 2015-2034 (2007) - 2006
- [j6]Rajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison
, Peter Murray-Rust, Henry S. Rzepa, Christoph Steinbeck
, Jörg K. Wegner
, Egon L. Willighagen
:
The Blue Obelisk-Interoperability in Chemical Informatics. J. Chem. Inf. Model. 46(3): 991-998 (2006) - 2004
- [j5]Yongquan Han, Christoph Steinbeck
:
Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation. J. Chem. Inf. Model. 44(2): 489-498 (2004) - 2003
- [j4]Christoph Steinbeck
, Yongquan Han, Stefan Kuhn, Oliver Horlacher, Edgar Luttmann, Egon L. Willighagen
:
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics. J. Chem. Inf. Comput. Sci. 43(2): 493-500 (2003) - [j3]Christoph Steinbeck
, Stefan Krause, Stefan Kuhn:
NMRShiftDB-Constructing a Free Chemical Information System with Open-Source Components. J. Chem. Inf. Comput. Sci. 43(6): 1733-1739 (2003) - 2001
- [j2]Christoph Steinbeck
:
SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry. J. Chem. Inf. Comput. Sci. 41(6): 1500-1507 (2001)
1990 – 1999
- 1997
- [j1]Christoph Steinbeck
, Kurt Berlin, Clemens Richert:
MASP-A Program Predicting Mass Spectra of Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 37(3): 449-457 (1997) - 1995
- [b1]Christoph Steinbeck:
LUCY, ein Programm zur Konstitutionsbestimmung aus Korrelations-NMR-Experimenten sowie Beispiele zur Identifizierung von Naturstoffen durch NMR-Spektroskopie. University of Bonn, Germany, 1995, pp. 1-185
Coauthor Index

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