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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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