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Christoph Steinbeck
Person information
- affiliation: Friedrich Schiller University Jena, Institute for Inorganic and Analytical Chemistry, Germany
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2020 – today
- 2024
- [j80]Kohulan Rajan, Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck
:
Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture. J. Cheminformatics 16(1): 78 (2024) - [j79]Felix Bänsch
An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package. J. Cheminformatics 16(1): 96 (2024) - 2023
- [j78]Felix Bänsch
MORTAR: a rich client application for in silico molecule fragmentation. J. Cheminformatics 15(1): 1 (2023) - [j77]Felix Bänsch
Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation. J. Cheminformatics 15(1): 23 (2023) - [j76]Mahnoor Zulfiqar, Luiz M. R. Gadelha Jr.
MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry. J. Cheminformatics 15(1): 32 (2023) - [j75]Venkata Chandrasekhar
Cheminformatics Microservice: unifying access to open cheminformatics toolkits. J. Cheminformatics 15(1): 98 (2023) - [c16]Oliver Koepler
Digitalizing the Chemical Landscape: A Comprehensive Overview and Progress Report of NFDI4Chem. CoRDI 2023 - [c15]Steffen Neumann
Harmonising, Harvesting, and Searching Metadata Across a Repository Federation. CoRDI 2023 - 2022
- [j74]Brendan D. McKay
Surge: a fast open-source chemical graph generator. J. Cheminformatics 14(1): 24 (2022) - [j73]Henning Otto Brinkhaus, Kohulan Rajan
RanDepict: Random chemical structure depiction generator. J. Cheminformatics 14(1): 31 (2022) - [j72]Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck
DECIMER - hand-drawn molecule images dataset. J. Cheminformatics 14(1): 36 (2022) - [j71]Jonas Schaub
Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK). J. Cheminformatics 14(1): 79 (2022) - [j70]Adelene Lai
An algorithm to classify homologous series within compound datasets. J. Cheminformatics 14(1): 85 (2022) - [c14]Luiz M. R. Gadelha Jr.
Toward a Framework for Integrative, FAIR, and Reproducible Management of Data on the Dynamic Balance of Microbial Communities. e-Science 2022: 443-449 - [i3]Luiz M. R. Gadelha Jr., Martin Hohmuth, Mahnoor Zulfiqar
Toward a Framework for Integrative, FAIR, and Reproducible Management of Data on the Dynamic Balance of Microbial Communities. CoRR abs/2207.06890 (2022) - 2021
- [j69]Maria Sorokina
COCONUT online: Collection of Open Natural Products database. J. Cheminformatics 13(1): 2 (2021) - [j68]Kohulan Rajan
Molecule Set Comparator (MSC): a CDK-based open rich-client tool for molecule set similarity evaluations. J. Cheminformatics 13(1): 5 (2021) - [j67]Kohulan Rajan
DECIMER-Segmentation: Automated extraction of chemical structure depictions from scientific literature. J. Cheminformatics 13(1): 20 (2021) - [j66]Kohulan Rajan
STOUT: SMILES to IUPAC names using neural machine translation. J. Cheminformatics 13(1): 34 (2021) - [j65]Mehmet Aziz Yirik
MAYGEN: an open-source chemical structure generator for constitutional isomers based on the orderly generation principle. J. Cheminformatics 13(1): 48 (2021) - [j64]Kohulan Rajan
DECIMER 1.0: deep learning for chemical image recognition using transformers. J. Cheminformatics 13(1): 61 (2021) - [j63]Mehmet Aziz Yirik
Chemical graph generators. PLoS Comput. Biol. 17(1) (2021) - 2020
- [j62]Maria Sorokina
Review on natural products databases: where to find data in 2020. J. Cheminformatics 12(1): 20 (2020) - [j61]Kohulan Rajan
A review of optical chemical structure recognition tools. J. Cheminformatics 12(1): 60 (2020) - [j60]Kohulan Rajan
DECIMER: towards deep learning for chemical image recognition. J. Cheminformatics 12(1): 65 (2020) - [j59]Jonas Schaub
Too sweet: cheminformatics for deglycosylation in natural products. J. Cheminformatics 12(1): 67 (2020)
2010 – 2019
- 2019
- [j58]Payam Emami Khoonsari, Pablo A. Moreno
Interoperable and scalable data analysis with microservices: applications in metabolomics. Bioinform. 35(19): 3752-3760 (2019) - [j57]Sebastian Fritsch
ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK). J. Cheminformatics 11(1): 37:1-37:8 (2019) - [j56]Maria Sorokina
NaPLeS: a natural products likeness scorer - web application and database. J. Cheminformatics 11(1): 55:1-55:7 (2019) - 2017
- [j55]Martin Larralde
mzML2ISA & nmrML2ISA: generating enriched ISA-Tab metadata files from metabolomics XML data. Bioinform. 33(16): 2598-2600 (2017) - [j54]Egon L. Willighagen
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. J. Cheminformatics 9(1): 33:1-33:19 (2017) - [j53]Egon L. Willighagen
Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. J. Cheminformatics 9(1): 53 (2017) - [i2]Merlijn N. van Rijswijk
The future of metabolomics in ELIXIR. F1000Research 6: 1649- (2017) - 2016
- [j52]Syed Asad Rahman
Reaction Decoder Tool (RDT): extracting features from chemical reactions. Bioinform. 32(13): 2065-2066 (2016) - [j51]Neil Swainston
libChEBI: an API for accessing the ChEBI database. J. Cheminformatics 8(1): 11:1-11:6 (2016) - [j50]Yannick Djoumbou
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy. J. Cheminformatics 8(1): 61:1-61:20 (2016) - [j49]Janna Hastings
ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res. 44(Database-Issue): 1214-1219 (2016) - 2015
- [j48]Janna Hastings
eNanoMapper: harnessing ontologies to enable data integration for nanomaterial risk assessment. J. Biomed. Semant. 6: 10 (2015) - [j47]Pablo A. Moreno
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
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 I. Owen, Steve Turner, Pedro Mendes, Christoph Steinbeck:
ChEBI for systems biology and metabolic modelling. ICBO 2015 - 2014
- [j44]Kalai Vanii Jayaseelan
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
A molecular fragment cheminformatics roadmap for mesoscopic simulation. J. Cheminformatics 6(1): 45 (2014) - 2013
- [j41]Reza M. Salek
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
OntoQuery: easy-to-use web-based OWL querying. Bioinform. 29(22): 2955-2957 (2013) - [j38]Paula de Matos, Jennifer A. Cham
The Enzyme Portal: A case study in applying user-centred design methods in bioinformatics. BMC Bioinform. 14: 103 (2013) - [j37]Stephan Beisken
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 A. Moreno, Venkatesh Muthukrishnan, Gareth I. 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
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
The EBI enzyme portal. Nucleic Acids Res. 41(Database-Issue): 773-780 (2013) - [j32]Kenneth Haug
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
Self-organizing ontology of biochemically relevant small molecules. BMC Bioinform. 13: 3 (2012) - [j30]Kalai Vanii
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
Structure-based classification and ontology in chemistry. J. Cheminformatics 4: 8 (2012) - [j27]Rafael Alcántara
Rhea - a manually curated resource of biochemical reactions. Nucleic Acids Res. 40(Database-Issue): 754-760 (2012) - [j26]Katrina Pavelin
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 I. 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
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
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
Computational metabolomics - a field at the boundaries of cheminformatics and bioinformatics. J. Cheminformatics 3(S-1): 6 (2011) - [j22]Pablo A. 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
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
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 I. 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
Modularization Requirements in Bio-Ontologies: A Case Study of ChEbi. WoMO 2011: 63-70 - 2010
- [j19]Thomas Kuhn, Egon L. Willighagen
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
Chemical Entities of Biological Interest: an update. Nucleic Acids Res. 38(Database-Issue): 249-254 (2010) - [c5]Janna Hastings
What are chemical structures and their relations? FOIS 2010: 257-270 - [c4]Colin R. Batchelor, Janna Hastings
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
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 A. Moreno, Steve Turner, Christoph Steinbeck:
Semantic access to chemistry data with the ChEBI ontology and web services. SWAT4LS 2009 - 2008
- [j11]Stefan Kuhn
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
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
Bioclipse: an open source workbench for chemo- and bioinformatics. BMC Bioinform. 8 (2007) - [j8]Egon L. Willighagen
Userscripts for the Life Sciences. BMC Bioinform. 8 (2007) - [j7]Stefan Kuhn
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
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
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
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
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
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