Christoph Steinbeck

发表

DECIMER: towards deep learning for chemical image recognition

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck, 2020, Journal of Cheminformatics.

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

Evan Bolton, David S. Wishart, Christoph Steinbeck, 2016, Journal of Cheminformatics.

ChEBI for systems biology and metabolic modelling

Christoph Steinbeck, Neil Swainston, Namrata Kale, 2015, ICBO.

A review of optical chemical structure recognition tools

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck, 2020, Journal of Cheminformatics.

Navigating freely-available software tools for metabolomics analysis

Christoph Steinbeck, Rachel Spicer, Reza M Salek, 2017, Metabolomics.

Data standards can boost metabolomics research, and if there is a will, there is a way

Matej Oresic, Christoph Steinbeck, Daniel Schober, 2015, Metabolomics.

Updates in Rhea—a manually curated resource of biochemical reactions

Christoph Steinbeck, Anne Morgat, Elisabeth Coudert, 2014, Nucleic Acids Res..

Too sweet: cheminformatics for deglycosylation in natural products

Achim Zielesny, Christoph Steinbeck, Jonas Schaub, 2020, Journal of Cheminformatics.

Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

Christoph Steinbeck, Björn Egert, Steffen Neumann, 2008, BMC Bioinformatics.

Interoperable and scalable metabolomics data analysis with microservices

Ola Spjuth, Christoph Steinbeck, Namrata Kale, 2017, bioRxiv.

2. Vorlesung (18.04.2018): Metabolomics Data Science

Christoph Steinbeck, Multimediazentrum, 2018 .

Metingear: a development environment for annotating genome-scale metabolic models

Christoph Steinbeck, John W. May, A. Gordon James, 2013, Bioinform..

Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source

Christoph Steinbeck, K. A. Blinov, Y. D. Smurnyy, 2008, J. Chem. Inf. Model..

Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues

Christoph Steinbeck, Pablo Moreno, Kalai Vanii Jayaseelan, 2011, J. Cheminformatics.

Omics Discovery Index - Discovering and Linking Public ‘Omics’ Datasets

Christoph Steinbeck, Yasset Perez-Riverol, Juan Antonio Vizcaíno, 2016, bioRxiv.

JChem: Searching and Managing Structures using Web Browsers

Christoph Steinbeck, Egon Willighagen, Stefan Krause, 1999 .

libChEBI: an API for accessing the ChEBI database

Christoph Steinbeck, Neil Swainston, Pedro Mendes, 2016, Journal of Cheminformatics.

PhenoMeNal: Processing and analysis of Metabolomics data in the Cloud

Ola Spjuth, Christoph Steinbeck, David Johnson, 2018 .

Chemical Ontologies for Standardization, Knowledge Discovery, and Data Mining

Christoph Steinbeck, Janna Hastings, 2013 .

OrChem - An open source chemistry search engine for Oracle®

Christoph Steinbeck, Mark Rijnbeek, 2009, J. Cheminformatics.

Epitopes in ChEBI – A Collaboration with the IEDB

Christoph Steinbeck, Bjoern Peters, Gareth Owen, 2010 .

NMRShiftDB -- compound identification and structure elucidation support through a free community-built web database.

Christoph Steinbeck, Stefan Kuhn, C. Steinbeck, 2004, Phytochemistry.

Ontological dependence, dispositions and institutional reality in chemistry

Christoph Steinbeck, Janna Hastings, Colin R. Batchelor, 2010, FOIS.

A database for chemical proteomics: ChEBI.

Christoph Steinbeck, Janna Hastings, Nico Adams, 2012, Methods in molecular biology.

MassCascade: Visual Programming for LC-MS Data Processing in Metabolomics

Christoph Steinbeck, Mark Seymour, Mark Earll, 2014, Molecular informatics.

Expanding natural product chemistry resources at the EBI

Christoph Steinbeck, Namrata Kale, Janna Hastings, 2013, Journal of Cheminformatics.

Structured chemical class definitions and automated matching for chemical ontology evolution

Christoph Steinbeck, Lian Duan, Janna Hastings, 2012, Journal of Cheminformatics.

Communication: An Information System for Proteochemometrics

Christoph Steinbeck, 2005 .

LUCY, ein Programm zur Konstitutionsbestimmung aus Korrelations-NMR-Experimenten sowie Beispiele zur Identifizierung von Naturstoffen durch NMR-Spektroskopie

Christoph Steinbeck, 1995 .

From Databases to Big Data

Christoph Steinbeck, Reza M. Salek, Nadine Levin, 2016 .

A Model for Collaborative Curation, The IEDB and ChEBI Curation of Non-peptidic Epitopes

Christoph Steinbeck, Bjoern Peters, Randi Vita, 2011 .

MetaboLights: An Open‐Access Database Repository for Metabolomics Data

Christoph Steinbeck, Mark Williams, Philippe Rocca-Serra, 2016, Current protocols in bioinformatics.

NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry.

Christoph Steinbeck, Sonja Herres-Pawlis, Oliver Koepler, 2019, Angewandte Chemie.

The EBI enzyme portal

Christoph Steinbeck, Maria Jesus Martin, Claire O'Donovan, 2012, Nucleic Acids Res..

Softwarean open workflow environment for cheminformatics

Achim Zielesny, Christoph Steinbeck, Thomas Kuhn, 2010 .

NaPLeS: a natural products likeness scorer—web application and database

Christoph Steinbeck, Maria Sorokina, C. Steinbeck, 2019, Journal of Cheminformatics.

The ChEBI Ontology: An Ontology for Chemistry within a Biological Context

Christoph Steinbeck, Kirill Degtyarenko, Janna Hastings, 2008, SWAT4LS.

Progress on an open source computer-assisted structure elucidation suite (SENECA)

Christoph Steinbeck, Stefan Kuhn, 2010, J. Cheminformatics.

Reaction Decoder Tool (RDT): extracting features from chemical reactions

Christoph Steinbeck, Janet M. Thornton, Gemma L. Holliday, 2016, Bioinform..

Dovetailing biology and chemistry: integrating the Gene Ontology with the ChEBI chemical ontology

Christoph Steinbeck, Janna Hastings, Gareth Owen, 2013, BMC Genomics.

Building blocks for automated elucidation of metabolites: natural product-likeness for candidate ranking

Christoph Steinbeck, Kalai Vanii Jayaseelan, C. Steinbeck, 2014, BMC Bioinformatics.

Use of Multiple Ontologies to Characterize the Bioactivity of Small Molecules

Dietrich Rebholz-Schuhmann, Christoph Steinbeck, Stefan Schulz, 2011, ICBO.

An Ontology for Drug-drug Interactions

Paloma Martínez, Christoph Steinbeck, Isabel Segura-Bedmar, 2013, SWAT4LS.

The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013

Christoph Steinbeck, Namrata Kale, Janna Hastings, 2012, Nucleic Acids Res..

mzML2ISA & nmrML2ISA: generating enriched ISA-Tab metadata files from metabolomics XML data

Christoph Steinbeck, Reza M. Salek, Philippe Rocca-Serra, 2017, Bioinform..

Rhea—a manually curated resource of biochemical reactions

Christoph Steinbeck, Hong Cao, Anne Morgat, 2011, Nucleic Acids Res..

What's in an 'is about' Link? Chemical Diagrams and the Information Artifact Ontology pdf

Christoph Steinbeck, Fabian Neuhaus, Janna Hastings, 2012, ICBO.

New developments on the cheminformatics open workflow environment CDK-Taverna

Egon L. Willighagen, Achim Zielesny, Christoph Steinbeck, 2011, J. Cheminformatics.

On the Redundancy of Natural Products Public Databases and Where to Find Data in 2020 - A Review on Natural Products Databases

Christoph Steinbeck, Maria Sorokina, C. Steinbeck, 2019 .

Self-organizing ontology of biochemically relevant small molecules

Christoph Steinbeck, Michel Dumontier, Leonid L. Chepelev, 2011, BMC Bioinformatics.

OntoQuery: easy-to-use web-based OWL querying

Christoph Steinbeck, Namrata Kale, Janna Hastings, 2013, Bioinform..

MetaboLights: towards a new COSMOS of metabolomics data management

Christoph Steinbeck, Mark Williams, Reza M. Salek, 2012, Metabolomics.

Modularization Requirements in Bio-Ontologies: A Case Study of ChEbi

Christoph Steinbeck, Stefan Schulz, Janna Hastings, 2011, WoMO.

The mzTab Data Exchange Format: Communicating Mass-spectrometry-based Proteomics and Metabolomics Experimental Results to a Wider Audience*

Jun Fan, Christoph Steinbeck, Johannes Griss, 2014, Molecular & Cellular Proteomics.

A molecular fragment cheminformatics roadmap for mesoscopic simulation

Achim Zielesny, Christoph Steinbeck, Hubert Kuhn, 2014, Journal of Cheminformatics.

FAIR data in metabolomics

Christoph Steinbeck, 2017 .

Ten recommendations for software engineering in research

Christoph Steinbeck, Janna Hastings, Kenneth Haug, 2014, GigaScience.

ISA API: An open platform for interoperable life science experimental metadata

Christoph Steinbeck, Massimiliano Izzo, David Johnson, 2020, bioRxiv.

Data standards can boost metabolomics research

Christoph Steinbeck, Daniel Schober, Timothy M. D. Ebbels, 2015 .

Structure-based classification and ontology in chemistry

Robert Stevens, Christoph Steinbeck, Lian Duan, 2012, Journal of Cheminformatics.

Chemical Markup, XML, and the World Wide Web, 7. CMLSpect, an XML Vocabulary for Spectral Data

Egon L. Willighagen, Christoph Steinbeck, Henry S. Rzepa, 2007, J. Chem. Inf. Model..

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)

Achim Zielesny, Christoph Steinbeck, Sebastian Fritsch, 2019, Journal of Cheminformatics.

Semantic access to chemistry data with the ChEBI ontology and web services

Christoph Steinbeck, Duncan Hull, Janna Hastings, 2009, SWAT4LS.

Towards automatic classification within the ChEBI ontology

Christoph Steinbeck, Janna Hastings, Marcus Ennis, 2009 .

SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry

Christoph Steinbeck, C. Steinbeck, 2001, J. Chem. Inf. Comput. Sci..

The Enzyme Portal: a case study in applying user-centred design methods in bioinformatics

Christoph Steinbeck, Rodrigo Lopez, Hong Cao, 2013, BMC Bioinformatics.

Representing Chemicals Using OWL, Description Graphs and Rules

Robert Stevens, Christoph Steinbeck, Michel Dumontier, 2010, OWLED.

Modelling Threshold Phenomena in OWL: Metabolite Concentrations as Evidence For Disorders

Christoph Steinbeck, Stefan Schulz, Ludger Jansen, 2011, OWLED.

Userscripts for the Life Sciences

Egon L. Willighagen, Rajarshi Guha, Christoph Steinbeck, 2007, BMC Bioinformatics.

Substance concentrations as conditions for the realization of dispositions

Christoph Steinbeck, Ludger Jansen, Janna Hastings, 2011 .

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

Egon L. Willighagen, Ola Spjuth, Rajarshi Guha, 2017, Journal of Cheminformatics.

Chemical Entities of Biological Interest: an update

Christoph Steinbeck, Janna Hastings, Adriano Dekker, 2009, Nucleic Acids Res..

MASP-A Program Predicting Mass Spectra of Combinatorial Libraries

Christoph Steinbeck, Clemens Richert, Kurt Berlin, 1997, J. Chem. Inf. Comput. Sci..

What are chemical structures and their relations?

Christoph Steinbeck, Stefan Schulz, Janna Hastings, 2010, FOIS.

Meet the Editors‐in‐Chief

Christoph Steinbeck, Paul Trevorrow, 2020 .

SpeckTackle: JavaScript charts for spectroscopy

Christoph Steinbeck, Reza M. Salek, Kenneth Haug, 2015, Journal of Cheminformatics.

ChEBI: a chemistry ontology and database

Christoph Steinbeck, Janna Hastings, Adriano Dekker, 2010, J. Cheminformatics.

CDK-Taverna: an open workflow environment for cheminformatics

Egon L. Willighagen, Thomas Kuhn, Achim Zielesny, 2010, BMC Bioinformatics.

ChEBI – an Open-access Chemistry Resource for the Life Sciences:Facilities for On-line Submission and Curation

Christoph Steinbeck, Duncan Hull, Gareth Owen, 2010 .

Automated assembly of species metabolomes through data submission into a public repository

Christoph Steinbeck, Mark Williams, Namrata Kale, 2017, GigaScience.

Ontologies in Cheminformatics

Christoph Steinbeck, Janna Hastings, C. Steinbeck, 2016 .

Modular Extensions to the ChEBI Ontology

Christoph Steinbeck, Janna Hastings, Gareth Owen, 2012, ICBO.

A lost opportunity for science: journals promote data sharing in metabolomics but do not enforce it

Christoph Steinbeck, Rachel A. Spicer, Rachel A Spicer, 2017, Metabolomics.

NMRShiftDB-Constructing a Free Chemical Information System with Open-Source Components

Christoph Steinbeck, Stefan Krause, Stefan Kuhn, 2003, J. Chem. Inf. Comput. Sci..

Computational metabolomics – a field at the boundaries of cheminformatics and bioinformatics

Christoph Steinbeck, Pablo Moreno, Stefan Kuhn, 2011, J. Cheminformatics.

The Blue Obelisk—Interoperability in Chemical Informatics

Egon L. Willighagen, Rajarshi Guha, Christoph Steinbeck, 2006, J. Chem. Inf. Model..

The MetaboLights repository: curation challenges in metabolomics

Christoph Steinbeck, Janna Hastings, Reza M. Salek, 2013, Database J. Biol. Databases Curation.

KNIME-CDK: Workflow-driven cheminformatics

Thorsten Meinl, Christoph Steinbeck, Michael R. Berthold, 2013, BMC Bioinformatics.

Natural product-likeness score revisited: an open-source, open-data implementation

Christoph Steinbeck, Peter Ertl, Andreas Truszkowski, 2012, BMC Bioinformatics.

Towards standard, accessible and reproducible Metabolomics.

Christoph Steinbeck, Reza M. Salek, 2016 .

CINF 101-Reviving analytical data of the past with open submission databases and text mining tools

Christoph Steinbeck, Peter Murray-Rust, Christopher A. Waudby, 2006 .

Bioclipse 2: A scriptable integration platform for the life sciences

Egon L. Willighagen, Ola Spjuth, Christoph Steinbeck, 2009, BMC Bioinformatics.

MetaboLights—an open-access general-purpose repository for metabolomics studies and associated meta-data

Christoph Steinbeck, Janna Hastings, Mark Williams, 2012, Nucleic Acids Res..

Discovering and linking public omics data sets using the Omics Discovery Index

Robert Petryszak, Christoph Steinbeck, Yasset Perez-Riverol, 2017, Nature Biotechnology.

CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution

Egon L. Willighagen, Achim Zielesny, Christoph Steinbeck, 2011, J. Cheminformatics.

A decade after the metabolomics standards initiative it's time for a revision

Christoph Steinbeck, Rachel A. Spicer, Rachel A Spicer, 2017, Scientific Data.

Bioclipse: an open source workbench for chemo- and bioinformatics

Egon L. Willighagen, Ola Spjuth, Christoph Steinbeck, 2007, BMC Bioinformatics.

Efficient ring perception for the Chemistry Development Kit

Christoph Steinbeck, John W. May, C. Steinbeck, 2014, Journal of Cheminformatics.

Dissemination of metabolomics results: role of MetaboLights and COSMOS

Christoph Steinbeck, Reza M Salek, Kenneth Haug, 2013, GigaScience.

Bioinformatics Meets User-Centred Design: A Perspective

Christoph Steinbeck, Catherine Brooksbank, Graham Cameron, 2012, PLoS Comput. Biol..

COordination of Standards in MetabOlomicS (COSMOS): facilitating integrated metabolomics data access

Matej Oresic, Christoph Steinbeck, Dirk Walther, 2015, Metabolomics.

Recent Developments in the ChEBI Ontology

Christoph Steinbeck, Janna Hastings, Gareth Owen, 2011, ICBO.

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

Igor V. Filippov, Egon L. Willighagen, Ola Spjuth, 2011, J. Cheminformatics.

Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation

Christoph Steinbeck, Yongquan Han, 2004, J. Chem. Inf. Model..

JChemPaint - Using the collaborative forces of the Internet to develop a free editor for 2D chemical structures

Christoph Steinbeck, Egon Willighagen, Stefan Krause, 2000 .

Molecular fragments chemoinformatics

Achim Zielesny, Christoph Steinbeck, Hubert Kuhn, 2010, J. Cheminformatics.

eNanoMapper: Opportunities and challenges in using ontologies to enable data integration for nanomaterial risk assessment

Christoph Steinbeck, Egon Willighagen, Janna Hastings, 2014 .

Compliance with minimum information guidelines in public metabolomics repositories

Christoph Steinbeck, Rachel A. Spicer, Rachel A Spicer, 2017, Scientific Data.

Review of “Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)” by Mikhail E Elyashberg, Antony Williams and Kirill Blinov

Christoph Steinbeck, 2013, Journal of Cheminformatics.

Chemical ontologies: what are they, what are they for and what are the challenges

Christoph Steinbeck, Duncan Hull, Janna Hastings, 2011, J. Cheminformatics.

Interoperable and scalable data analysis with microservices: Applications in Metabolomics

Ola Spjuth, Christoph Steinbeck, Namrata Kale, 2018 .

Interoperable and scalable data analysis with microservices: applications in metabolomics

Ola Spjuth, Christoph Steinbeck, David Johnson, 2019, Bioinform..

The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics

Egon L. Willighagen, Oliver Horlacher, Christoph Steinbeck, 2003, J. Chem. Inf. Comput. Sci..

Current challenges in eco-metabolomics

Christoph Steinbeck, Steffen Neumann, Kristian Peters, 2018 .

eNanoMapper: harnessing ontologies to enable data integration for nanomaterial risk assessment

Egon L. Willighagen, Christoph Steinbeck, Georgia Tsiliki, 2015, Journal of Biomedical Semantics.

BiNChE: A web tool and library for chemical enrichment analysis based on the ChEBI ontology

Christoph Steinbeck, Ivo Grosse, Janna Hastings, 2015, BMC Bioinformatics.

ChEBI in 2016: Improved services and an expanding collection of metabolites

Christoph Steinbeck, Neil Swainston, Namrata Kale, 2015, Nucleic Acids Res..

The role of reporting standards for metabolite annotation and identification in metabolomic studies

Christoph Steinbeck, Reza M Salek, Royston Goodacre, 2013, GigaScience.

DECIMER 1.0: deep learning for chemical image recognition using transformers

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck, 2021, Journal of Cheminformatics.

MAYGEN - an Open-Source Chemical Structure Generator for Constitutional Isomers Based on the Orderly Generation Principle

Christoph Steinbeck, Maria Sorokina, Mehmet Aziz Yirik, 2021 .

STOUT: SMILES to IUPAC names using neural machine translation

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck, 2021, Journal of Cheminformatics.

DECIMER-Segmentation: Automated extraction of chemical structure depictions from scientific literature

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck, 2021, Journal of Cheminformatics.

COCONUT online: Collection of Open Natural Products database

Kohulan Rajan, Christoph Steinbeck, Maria Sorokina, 2021, Journal of Cheminformatics.

MAYGEN: an open-source chemical structure generator for constitutional isomers based on the orderly generation principle

Christoph Steinbeck, Maria Sorokina, Mehmet Aziz Yirik, 2021, Journal of Cheminformatics.

DECIMER 1.0: deep learning for chemical image recognition using transformers

Christoph Steinbeck, K Rajan, A Zielesny, 2021, Journal of Cheminformatics.

So what have data standards ever done for us? The view from metabolomics

Christoph Steinbeck, Julian L Griffin, C. Steinbeck, 2010, Genome Medicine.

Current Challenges in Plant Eco-Metabolomics

Christoph Steinbeck, Steffen Neumann, Hendrik Treutler, 2018, International journal of molecular sciences.

Processes and properties

Christoph Steinbeck, Janna Hastings, Colin R. Batchelor, 2011 .

Recommendations and Standardization of Biomarker Quantification Using NMR-Based Metabolomics with Particular Focus on Urinary Analysis

David S. Wishart, Christoph Steinbeck, Daniel Raftery, 2016, Journal of proteome research.

Genome-Wide Association Study of Metabolic Traits Reveals Novel Gene-Metabolite-Disease Links

Christoph Steinbeck, Edgard Morya, Sven Bergmann, 2014, PLoS genetics.

Classification and comparison of ligand-binding sites derived from grid-mapped knowledge-based potentials.

Christoph Steinbeck, C. Steinbeck, Christian Hoppe, 2006, Journal of molecular graphics & modelling.

nmrML: A Community Supported Open Data Standard for the Description, Storage, and Exchange of NMR Data.

Christoph Steinbeck, Daniel Schober, Jie Hao, 2018, Analytical chemistry.

A large-scale protein-function database.

Christoph Steinbeck, Rolf Apweiler, Amos Bairoch, 2010, Nature chemical biology.

NMReDATA, a standard to report the NMR assignment and parameters of organic compounds

Jean-Marc Nuzillard, Christoph Steinbeck, Julien Wist, 2018, Magnetic resonance in chemistry : MRC.

Correlations between Chemical Structures and NMR Data

Christoph Steinbeck, C. Steinbeck, 2003 .

Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy

Christoph Steinbeck, Reza M Salek, Pablo Moreno, 2016, Metabolomics.

The Potential Utility of Predicted One Bond Carbon-Proton Coupling Constants in the Structure Elucidation of Small Organic Molecules by NMR Spectroscopy

Christoph Steinbeck, Mark J. Forster, C. Steinbeck, 2014, PloS one.

Computer-Assisted Structure Elucidation

Christoph Steinbeck, C. Steinbeck, 2003 .

Correction: The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research.

Jean-Marc Nuzillard, Jean-Hugues Renault, Christoph Steinbeck, 2019, Natural product reports.

A Metadata description of the data in "A metabolomic comparison of urinary changes in type 2 diabetes in mouse, rat, and human."

Christoph Steinbeck, Reza M Salek, Julian L Griffin, 2011, BMC Research Notes.

LUCY—A Program for Structure Elucidation from NMR Correlation Experiments

Christoph Steinbeck, C. Steinbeck, 1996 .

SENECA: A Platform‐Independent, Distributed, and Parallel System for Computer‐Assisted Structure Elucidation in Organic Chemistry.

Christoph Steinbeck, 2002 .

COordination of Standards in MetabOlomicS (COSMOS): facilitating integrated metabolomics data access

Matej Oresic, Christoph Steinbeck, Dirk Walther, 2015, Metabolomics.

Global open data management in metabolomics

Christoph Steinbeck, Reza M Salek, Kenneth Haug, 2017, Current opinion in chemical biology.