LUCY, ein Programm zur Konstitutionsbestimmung aus Korrelations-NMR-Experimenten sowie Beispiele zur Identifizierung von Naturstoffen durch NMR-Spektroskopie. - Christoph Steinbeck (1995)

MASP-A Program Predicting Mass Spectra of Combinatorial Libraries. - Christoph Steinbeck; Kurt Berlin; Clemens Richert (J. Chem. Inf. Comput. Sci., 1997)

SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry. - Christoph Steinbeck (J. Chem. Inf. Comput. Sci., 2001)

The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics. - Christoph Steinbeck; Yongquan Han; Stefan Kuhn 001; Oliver Horlacher; Edgar Luttmann; Egon L. Willighagen (J. Chem. Inf. Comput. Sci., 2003)

NMRShiftDB-Constructing a Free Chemical Information System with Open-Source Components. - Christoph Steinbeck; Stefan Krause; Stefan Kuhn 001 (J. Chem. Inf. Comput. Sci., 2003)

Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation. - Yongquan Han; Christoph Steinbeck (J. Chem. Inf. Model., 2004)

The Blue Obelisk-Interoperability in Chemical Informatics. - Rajarshi Guha; Michael T. Howard; Geoffrey R. Hutchison; Peter Murray-Rust; Henry S. Rzepa; Christoph Steinbeck; Jörg K. Wegner; Egon L. Willighagen (J. Chem. Inf. Model., 2006)

Bioclipse: an open source workbench for chemo- and bioinformatics. - Ola Spjuth; Tobias Helmus; Egon L. Willighagen; Stefan Kuhn 001; Martin Eklund; Johannes Wagener; Peter Murray-Rust; Christoph Steinbeck; Jarl E. S. Wikberg (BMC Bioinform., 2007)

Userscripts for the Life Sciences. - Egon L. Willighagen; Noel M. O'Boyle; Harini Gopalakrishnan; Dazhi Jiao; Rajarshi Guha; Christoph Steinbeck; David J. Wild 001 (BMC Bioinform., 2007)

Chemical Markup, XML, and the World Wide Web, 7. CMLSpect, an XML Vocabulary for Spectral Data. - Stefan Kuhn 001; Tobias Helmus; Robert J. Lancashire; Peter Murray-Rust; Henry S. Rzepa; Christoph Steinbeck; Egon L. Willighagen (J. Chem. Inf. Model., 2007)

The ChEBI Ontology: An Ontology for Chemistry within a Biological Context. - Janna Hastings; Kirill Degtyarenko; Paula de Matos; Marcus Ennis; Christoph Steinbeck (SWAT4LS, 2008)

Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction. - Stefan Kuhn 001; Björn Egert; Steffen Neumann; Christoph Steinbeck (BMC Bioinform., 2008)

Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source. - K. A. Blinov; Y. D. Smurnyy; M. E. Elyashberg; T. S. Churanova; M. Kvasha; Christoph Steinbeck; B. A. Lefebvre; A. J. Williams (J. Chem. Inf. Model., 2008)

Semantic access to chemistry data with the ChEBI ontology and web services. - Nico Adams; Paula de Matos; Adriano Dekker; Marcus Ennis; Janna Hastings; Kenneth Haug; Duncan Hull; Zara Josephs; Pablo A. Moreno; Steve Turner; Christoph Steinbeck (SWAT4LS, 2009)

Bioclipse 2: A scriptable integration platform for the life sciences. - Ola Spjuth; Jonathan Alvarsson; Arvid Berg; Martin Eklund; Stefan Kuhn 001; Carl Mäsak; Gilleain M. Torrance; Johannes Wagener; Egon L. Willighagen; Christoph Steinbeck; Jarl E. S. Wikberg (BMC Bioinform., 2009)

OrChem - An open source chemistry search engine for Oracle®. - Mark Rijnbeek; Christoph Steinbeck (J. Cheminformatics, 2009)

Ontological dependence, dispositions and institutional reality in chemistry. - Colin R. Batchelor; Janna Hastings; Christoph Steinbeck (FOIS, 2010)

What are chemical structures and their relations? - Janna Hastings; Colin R. Batchelor; Christoph Steinbeck; Stefan Schulz 001 (FOIS, 2010)

Representing Chemicals Using OWL, Description Graphs and Rules. - Janna Hastings; Michel Dumontier; Duncan Hull; Matthew Horridge; Christoph Steinbeck; Robert Stevens 001; Ulrike Sattler; Tertia Hörne; Katarina Britz (OWLED, 2010)

CDK-Taverna: an open workflow environment for cheminformatics. - Thomas Kuhn; Egon L. Willighagen; Achim Zielesny; Christoph Steinbeck (BMC Bioinform., 2010)

Molecular fragments chemoinformatics. - Hubert Kuhn; Stefan Neumann 001; Christoph Steinbeck; Carsten Wittekindt; Achim Zielesny (J. Cheminformatics, 2010)

Progress on an open source computer-assisted structure elucidation suite (SENECA). - Stefan Kuhn 001; Christoph Steinbeck (J. Cheminformatics, 2010)

ChEBI: a chemistry ontology and database. - Paula de Matos; Adriano Dekker; Marcus Ennis; Janna Hastings; Kenneth Haug; Steve Turner; Christoph Steinbeck (J. Cheminformatics, 2010)

OrChem: an open source chemistry search engine for Oracle. - Mark Rijnbeek; Christoph Steinbeck (J. Cheminformatics, 2010)

Chemical Entities of Biological Interest: an update. - Paula de Matos; Rafael Alcántara; Adriano Dekker; Marcus Ennis; Janna Hastings; Kenneth Haug; Inmaculada Spiteri; Steve Turner; Christoph Steinbeck (Nucleic Acids Res., 2010)

What's in an 'is about' Link? Chemical Diagrams and the Information Artifact Ontology. - Janna Hastings; Colin R. Batchelor; Fabian Neuhaus; Christoph Steinbeck (ICBO, 2011)

Recent Developments in the ChEBI Ontology. - Janna Hastings; Paula de Matos; Adriano Dekker; Marcus Ennis; Kenneth Haug; Zara Josephs; Gareth I. Owen; Steve Turner; Christoph Steinbeck (ICBO, 2011)

Use of Multiple Ontologies to Characterize the Bioactivity of Small Molecules. - Ying Yan; Janna Hastings; Jee-Hyub Kim; Stefan Schulz 001; Christoph Steinbeck; Dietrich Rebholz-Schuhmann (ICBO, 2011)

Modelling Threshold Phenomena in OWL: Metabolite Concentrations as Evidence For Disorders. - Janna Hastings; Ludger Jansen; Christoph Steinbeck; Stefan Schulz 001 (OWLED, 2011)

Modularization Requirements in Bio-Ontologies: A Case Study of ChEbi. - Janna Hastings; Colin R. Batchelor; Christoph Steinbeck; Stefan Schulz 001 (WoMO, 2011)

Chemical ontologies: what are they, what are they for and what are the challenges. - Janna Hastings; Nico Adams; Marcus Ennis; Duncan Hull; Christoph Steinbeck (J. Cheminformatics, 2011)

Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues. - Pablo A. Moreno; Kalai Vanii Jayaseelan; Christoph Steinbeck (J. Cheminformatics, 2011)

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. - 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; et al. (J. Cheminformatics, 2011)

Computational metabolomics - a field at the boundaries of cheminformatics and bioinformatics. - Christoph Steinbeck; Stefan Kuhn 001; Kalai Vanii Jayaseelan; Pablo A. Moreno (J. Cheminformatics, 2011)

New developments on the cheminformatics open workflow environment CDK-Taverna. - Andreas Truszkowski; Kalai Vanii Jayaseelan; Stefan Neumann 001; Egon L. Willighagen; Achim Zielesny; Christoph Steinbeck (J. Cheminformatics, 2011)

CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution. - Andreas Truszkowski; Stefan Neumann 001; Achim Zielesny; Egon L. Willighagen; Christoph Steinbeck (J. Cheminformatics, 2011)

Modular Extensions to the ChEBI Ontology. - Janna Hastings; Paula de Matos; Adriano Dekker; Marcus Ennis; Venkatesh Muthukrishnan; Steve Turner; Gareth I. Owen; Christoph Steinbeck (ICBO, 2012)

Self-organizing ontology of biochemically relevant small molecules. - Leonid L. Chepelev; Janna Hastings; Marcus Ennis; Christoph Steinbeck; Michel Dumontier (BMC Bioinform., 2012)

Natural product-likeness score revisited: an open-source, open-data implementation. - Kalai Vanii; Pablo A. Moreno; Andreas Truszkowski; Peter Ertl; Christoph Steinbeck (BMC Bioinform., 2012)

Structured chemical class definitions and automated matching for chemical ontology evolution. - Lian Duan; Janna Hastings; Paula de Matos; Marcus Ennis; Christoph Steinbeck (J. Cheminformatics, 2012)

Structure-based classification and ontology in chemistry. - Janna Hastings; Despoina Magka; Colin R. Batchelor; Lian Duan; Robert Stevens 001; Marcus Ennis; Christoph Steinbeck (J. Cheminformatics, 2012)

Rhea - a manually curated resource of biochemical reactions. - Rafael Alcántara; Kristian B. Axelsen; Anne Morgat; Eugeni Belda; Elisabeth Coudert; Alan J. Bridge; Hong Cao; Paula de Matos; Marcus Ennis; Steve Turner; Gareth I. Owen; Lydie Bougueleret; et al. (Nucleic Acids Res., 2012)

Bioinformatics Meets User-Centred Design: A Perspective. - Katrina Pavelin; Jennifer A. Cham; Paula de Matos; Catherine Brooksbank; Graham Cameron; Christoph Steinbeck (PLoS Comput. Biol., 2012)

An Ontology for Drug-drug Interactions. - María Herrero-Zazo; Janna Hastings; Isabel Segura-Bedmar; Samuel Croset; Paloma Martínez; Christoph Steinbeck (SWAT4LS, 2013)

The MetaboLights repository: curation challenges in metabolomics. - 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 (Database J. Biol. Databases Curation, 2013)

Metingear: a development environment for annotating genome-scale metabolic models. - John W. May; A. Gordon James; Christoph Steinbeck (Bioinform., 2013)

OntoQuery: easy-to-use web-based OWL querying. - Ilinca Tudose; Janna Hastings; Venkatesh Muthukrishnan; Gareth I. Owen; Steve Turner; Adriano Dekker; Namrata Kale; Marcus Ennis; Christoph Steinbeck (Bioinform., 2013)

KNIME-CDK: Workflow-driven Cheminformatics. - Stephan Beisken; Thorsten Meinl; Bernd Wiswedel; Luis F. de Figueiredo; Michael R. Berthold; Christoph Steinbeck (BMC Bioinform., 2013)

The Enzyme Portal: A case study in applying user-centred design methods in bioinformatics. - Paula de Matos; Jennifer A. Cham; Hong Cao; Rafael Alcántara; Francis Rowland; Rodrigo Lopez; Christoph Steinbeck (BMC Bioinform., 2013)

Expanding natural product chemistry resources at the EBI. - 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; et al. (J. Cheminformatics, 2013)

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 (J. Cheminformatics, 2013)

The EBI enzyme portal. - 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; et al. (Nucleic Acids Res., 2013)

The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013. - Janna Hastings; Paula de Matos; Adriano Dekker; Marcus Ennis; Bhavana Harsha; Namrata Kale; Venkatesh Muthukrishnan; Gareth I. Owen; Steve Turner; Mark Williams; Christoph Steinbeck (Nucleic Acids Res., 2013)

MetaboLights - an open-access general-purpose repository for metabolomics studies and associated meta-data. - 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; et al. (Nucleic Acids Res., 2013)

Building blocks for automated elucidation of metabolites: natural product-likeness for candidate ranking. - Kalai Vanii Jayaseelan; Christoph Steinbeck (BMC Bioinform., 2014)

Efficient ring perception for the Chemistry Development Kit. - John W. May; Christoph Steinbeck (J. Cheminformatics, 2014)

A molecular fragment cheminformatics roadmap for mesoscopic simulation. - Andreas Truszkowski; Mirco Daniel; Hubert Kuhn; Stefan Neumann 001; Christoph Steinbeck; Achim Zielesny; Matthias Epple (J. Cheminformatics, 2014)

ChEBI for systems biology and metabolic modelling. - Janna Hastings; Neil Swainston; Venkatesh Muthukrishnan; Namrata Kale; Adriano Dekker; Gareth I. Owen; Steve Turner; Pedro Mendes 001; Christoph Steinbeck (ICBO, 2015)

eNanoMapper: harnessing ontologies to enable data integration for nanomaterial risk assessment. - Janna Hastings; Nina Jeliazkova; Gareth I. Owen; Georgia Tsiliki; Cristian R. Munteanu; Christoph Steinbeck; Egon L. Willighagen (J. Biomed. Semant., 2015)

BiNChE: A web tool and library for chemical enrichment analysis based on the ChEBI ontology. - Pablo A. Moreno; Stephan Beisken; Bhavana Harsha; Venkatesh Muthukrishnan; Ilinca Tudose; Adriano Dekker; Stefanie Dornfeldt; Franziska Taruttis; Ivo Grosse; Janna Hastings; Steffen Neumann; Christoph Steinbeck (BMC Bioinform., 2015)

SpeckTackle: JavaScript charts for spectroscopy. - Stephan Beisken; Pablo Conesa; Kenneth Haug; Reza M. Salek; Christoph Steinbeck (J. Cheminformatics, 2015)

Updates in Rhea - a manually curated resource of biochemical reactions. - 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; et al. (Nucleic Acids Res., 2015)

Reaction Decoder Tool (RDT): extracting features from chemical reactions. - 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 (Bioinform., 2016)

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy. - Yannick Djoumbou; Roman Eisner; Craig Knox; Leonid L. Chepelev; Janna Hastings; Gareth I. Owen; Eoin Fahy; Christoph Steinbeck; Shankar Subramanian; Evan Bolton; Russell Greiner; David S. Wishart (J. Cheminformatics, 2016)

libChEBI: an API for accessing the ChEBI database. - Neil Swainston; Janna Hastings; Adriano Dekker; Venkatesh Muthukrishnan; John W. May; Christoph Steinbeck; Pedro Mendes 001 (J. Cheminformatics, 2016)

ChEBI in 2016: Improved services and an expanding collection of metabolites. - Janna Hastings; Gareth I. Owen; Adriano Dekker; Marcus Ennis; Namrata Kale; Venkatesh Muthukrishnan; Steve Turner; Neil Swainston; Pedro Mendes 001; Christoph Steinbeck (Nucleic Acids Res., 2016)

mzML2ISA & nmrML2ISA: generating enriched ISA-Tab metadata files from metabolomics XML data. - Martin Larralde; Thomas N. Lawson; Ralf J. M. Weber; Pablo A. Moreno; Kenneth Haug; Philippe Rocca-Serra; Mark R. Viant; Christoph Steinbeck; Reza M. Salek (Bioinform., 2017)

The future of metabolomics in ELIXIR. - Merlijn N. van Rijswijk; Charlie Beirnaert; Christophe Caron; Marta Cascante; Victoria Dominguez Del Angel; Warwick B. Dunn; Timothy M. D. Ebbels; Franck Giacomoni; Alejandra N. González-Beltrán; Thomas Hankemeier; Kenneth Haug; Jose L. Izquierdo-García; et al. (F1000Research, 2017)

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. - Egon L. Willighagen; John W. Mayfield; Jonathan Alvarsson; Arvid Berg; Lars Carlsson; Nina Jeliazkova; Stefan Kuhn 001; Tomás Pluskal; Miquel Rojas-Chertó; Ola Spjuth; Gilleain M. Torrance; Chris T. A. Evelo; et al. (J. Cheminformatics, 2017)

Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. - Egon L. Willighagen; John W. Mayfield; Jonathan Alvarsson; Arvid Berg; Lars Carlsson; Nina Jeliazkova; Stefan Kuhn 001; Tomás Pluskal; Miquel Rojas-Chertó; Ola Spjuth; Gilleain M. Torrance; Chris T. A. Evelo; et al. (J. Cheminformatics, 2017)

Interoperable and scalable data analysis with microservices: applications in metabolomics. - Payam Emami Khoonsari; Pablo A. Moreno; Sven Bergmann; Joachim Burman; Marco Capuccini; Matteo Carone; Marta Cascante; Pedro de Atauri; Carles Foguet; Alejandra N. González-Beltrán; Thomas Hankemeier; Kenneth Haug; et al. (Bioinform., 2019)

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK). - Sebastian Fritsch; Stefan Neumann 001; Jonas Schaub; Christoph Steinbeck; Achim Zielesny (J. Cheminformatics, 2019)

NaPLeS: a natural products likeness scorer - web application and database. - Maria Sorokina; Christoph Steinbeck (J. Cheminformatics, 2019)

A review of optical chemical structure recognition tools. - Kohulan Rajan; Henning Otto Brinkhaus; Achim Zielesny; Christoph Steinbeck (J. Cheminformatics, 2020)

DECIMER: towards deep learning for chemical image recognition. - Kohulan Rajan; Achim Zielesny; Christoph Steinbeck (J. Cheminformatics, 2020)

Too sweet: cheminformatics for deglycosylation in natural products. - Jonas Schaub; Achim Zielesny; Christoph Steinbeck; Maria Sorokina (J. Cheminformatics, 2020)

Review on natural products databases: where to find data in 2020. - Maria Sorokina; Christoph Steinbeck (J. Cheminformatics, 2020)

DECIMER-Segmentation: Automated extraction of chemical structure depictions from scientific literature. - Kohulan Rajan; Henning Otto Brinkhaus; Maria Sorokina; Achim Zielesny; Christoph Steinbeck (J. Cheminformatics, 2021)

Molecule Set Comparator (MSC): a CDK-based open rich-client tool for molecule set similarity evaluations. - Kohulan Rajan; Jan-Mathis Hein; Christoph Steinbeck; Achim Zielesny (J. Cheminformatics, 2021)

STOUT: SMILES to IUPAC names using neural machine translation. - Kohulan Rajan; Achim Zielesny; Christoph Steinbeck (J. Cheminformatics, 2021)

DECIMER 1.0: deep learning for chemical image recognition using transformers. - Kohulan Rajan; Achim Zielesny; Christoph Steinbeck (J. Cheminformatics, 2021)

COCONUT online: Collection of Open Natural Products database. - Maria Sorokina; Peter Merseburger; Kohulan Rajan; Mehmet Aziz Yirik; Christoph Steinbeck (J. Cheminformatics, 2021)

MAYGEN: an open-source chemical structure generator for constitutional isomers based on the orderly generation principle. - Mehmet Aziz Yirik; Maria Sorokina; Christoph Steinbeck (J. Cheminformatics, 2021)

Chemical graph generators. - Mehmet Aziz Yirik; Christoph Steinbeck (PLoS Comput. Biol., 2021)

Toward a Framework for Integrative, FAIR, and Reproducible Management of Data on the Dynamic Balance of Microbial Communities. - Luiz M. R. Gadelha Jr.; Martin Hohmuth; Mahnoor Zulfiqar; David Schöne; Sheeba Samuel; Maria Sorokina; Christoph Steinbeck; Birgitta König-Ries (e-Science, 2022)

RanDepict: Random chemical structure depiction generator. - Henning Otto Brinkhaus; Kohulan Rajan; Achim Zielesny; Christoph Steinbeck (J. Cheminformatics, 2022)

DECIMER - hand-drawn molecule images dataset. - Henning Otto Brinkhaus; Achim Zielesny; Christoph Steinbeck; Kohulan Rajan (J. Cheminformatics, 2022)

An algorithm to classify homologous series within compound datasets. - Adelene Lai; Jonas Schaub; Christoph Steinbeck; Emma Schymanski (J. Cheminformatics, 2022)

Surge: a fast open-source chemical graph generator. - Brendan D. McKay; Mehmet Aziz Yirik; Christoph Steinbeck (J. Cheminformatics, 2022)

Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK). - Jonas Schaub; Julian Zander; Achim Zielesny; Christoph Steinbeck (J. Cheminformatics, 2022)

Digitalizing the Chemical Landscape: A Comprehensive Overview and Progress Report of NFDI4Chem. - Oliver Koepler; Christoph Steinbeck; Felix Bach; Sonja Herres-Pawlis; Nicole Jung; Johannes Liermann; Steffen Neumann; Matthias Razum (CoRDI, 2023)

Harmonising, Harvesting, and Searching Metadata Across a Repository Federation. - Steffen Neumann; Felix Bach; Leyla Jael Castro; Tillmann Fischer; Stefan Hofmann; Pei-Chi Huang; Nicole Jung; Bhavin Katabathuni; Fabian Mauz; René Meier 002; Venkata Chandrasekhar Nainala; Noura Rayya; et al. (CoRDI, 2023)

MORTAR: a rich client application for in silico molecule fragmentation. - Felix Bänsch; Jonas Schaub; Betül Sevindik; Samuel Behr; Julian Zander; Christoph Steinbeck; Achim Zielesny (J. Cheminformatics, 2023)

Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation. - Felix Bänsch; Christoph Steinbeck; Achim Zielesny (J. Cheminformatics, 2023)

Cheminformatics Microservice: unifying access to open cheminformatics toolkits. - Venkata Chandrasekhar; Nisha Sharma; Jonas Schaub; Christoph Steinbeck; Kohulan Rajan (J. Cheminformatics, 2023)

MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry. - Mahnoor Zulfiqar; Luiz M. R. Gadelha Jr.; Christoph Steinbeck; Maria Sorokina; Kristian Peters (J. Cheminformatics, 2023)

An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package. - Felix Bänsch; Mirco Daniel; Harald Lanig; Christoph Steinbeck; Achim Zielesny (J. Cheminformatics, 2024)

Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture. - Kohulan Rajan; Henning Otto Brinkhaus; Achim Zielesny; Christoph Steinbeck (J. Cheminformatics, 2024)

STOUT V2.0: SMILES to IUPAC name conversion using transformer models. - Kohulan Rajan; Achim Zielesny; Christoph Steinbeck (J. Cheminformatics, 2024)

The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovation. - Christoph Steinbeck (J. Cheminformatics, 2025)