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List of works by Christoph Steinbeck

A 4-methyl-7-hydroxyphthalide glycoside and other constituents from Quillaja saponaria molina

article

A Catalog of Natural Products Occurring in Watermelon-

scientific article

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

scientific article

A database for chemical proteomics: ChEBI.

scientific article

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

scientific article published on 26 September 2017

A large-scale protein-function database

scientific article published on November 2010

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

scientific article published on 26 December 2017

A molecular fragment cheminformatics roadmap for mesoscopic simulation

scientific article (publication date: December 2014)

A review of optical chemical structure recognition tools

scientific article

Accessing and Using Chemical Property Databases

Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture

scientific article published on 5 July 2024

Alkaloids from Dactylicapnos torulosa

article

Alkaloids from Thalictrum przewalskii

An Ontology for Drug-drug Interactions ⬇️

An algorithm to classify homologous series within compound datasets

scientific article published on 13 December 2022

An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package

scientific article published on 8 August 2024

Author Correction: DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications

scientific article published on 27 September 2023

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

scientific article published in August 2017

Automated structure prediction of trans-acyltransferase polyketide synthase products ⬇️

scientific article published on 15 July 2019

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

scientific article

Bioclipse 2: a scriptable integration platform for the life sciences ⬇️

scientific article

Bioclipse: an open source workbench for chemo- and bioinformatics ⬇️

scientific article published on 22 February 2007

Bioinformatics meets user-centred design: a perspective

scientific article (publication date: 2012)

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

scientific article

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

scientific article

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

CDK-Taverna: an open workflow environment for cheminformatics

scientific article

COCONUT online: Collection of Open Natural Products database

scientific article published on 10 January 2021

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

scientific article

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

scientific article (publication date: 4 January 2016)

ChEBI: a chemistry ontology and database

scientific article (publication date: 2010)

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

scientific article published on 22 May 2010

ChemInform Abstract: The Millettia of Cameroon. Part 11. Further Isoflavonoid Metabolites from Millettia griffoniana (Bail).

scientific article published in 2010

Chemical Entities of Biological Interest: an update

scientific article

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

peer-reviewed article

Chemical Ontologies for Standardization, Knowledge Discovery, and Data Mining

Chemical graph generators

scientific article published on 05 January 2021

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

scientific article published on 19 April 2011

Cheminformatics Microservice: unifying access to open cheminformatics toolkits

scientific article published on 16 October 2023

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

scientific article published on 2 November 2005

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

scientific article (publication date: 4 November 2016)

Compliance with minimum information guidelines in public metabolomics repositories

scientific article published on 26 September 2017

Components for computer-assisted structure elucidation

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

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

scientific article

Computer-Assisted Structure Elucidation

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

scientific article published on 23 November 2018

Correlations between Chemical Structures and NMR Data

Creating chemo- & bioinformatics workflows, further developments within the CDK-Taverna Project.

scientific article

Creating chemo- and bioinformatics workflows, further developments within the CDK-Taverna Project

Current Challenges in Plant Eco-Metabolomics.

scientific article published on 6 May 2018

DECIMER 1.0: deep learning for chemical image recognition using transformers

scientific article

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

DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications

scientific article published on 19 August 2023

DECIMER: towards deep learning for chemical image recognition

scientific article

DECIMER—hand-drawn molecule images dataset

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

scientific article

Digitalizing the Chemical Landscape:

scientific article published on 7 September 2023

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

scientific article

Dissemination of metabolomics results: role of MetaboLights and COSMOS ⬇️

scientific article published on May 17, 2013

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

scientific article

Draft genome assembly and sequencing dataset of the marine diatom <i>Skeletonema</i> cf. <i>costatum</i> RCC75

publication published on 05 February 2022

Efficient ring perception for the Chemistry Development Kit

scientific article

Eine offene NMR-Datenbank

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

scholarly article published in Metabolomics

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

scientific article published on 20 September 2017

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

scientific article published on 04 June 2019

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

scientific article (publication date: March 2004)

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

Expanding natural product chemistry resources at the EBI

article

Expanding the Rubterolone Family: Intrinsic Reactivity and Directed Diversification of PKS-derived Pyrans

From Databases to Big Data

Frontispiece: Expanding the Rubterolone Family: Intrinsic Reactivity and Directed Diversification of PKS‐derived Pyrans

scholarly article

Further isoflavonoid metabolites from Millettia griffoniana (Bail).

scientific article published in February 2001

Geminal Bismethylation Prevents Polyketide Oxidation and Dimerization in the Benastatin Pathway

scholarly article by Angéla Schenk et al published 17 September 2007 in Angewandte Chemie International Edition

Gene Cluster Activation in a Bacterial Symbiont Leads to Halogenated Angucyclic Maduralactomycins and Spirocyclic Actinospirols ⬇️

scientific article published on 20 March 2020

Genome-wide association study of metabolic traits reveals novel gene-metabolite-disease links

scientific article (publication date: February 2014)

Global open data management in metabolomics

scientific article (publication date: February 2017)

High-resolution 2-dimensional protein mapping of "diploid" and "aneuploid" mammary adenocarcinomas

scientific article published on 01 January 1986

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

scientific article published on 16 September 2021

Identification of Two Chromenes fromCalea serrataby Semiautomatic Structure Elucidation

article published in 1997

Implementation of FAIR Practices in Computational Metabolomics Workflows—A Case Study

scientific article published on 10 February 2024

In support of the BMRB.

scientific article published in September 2012

In vivo and in vitro identification of Z-BOX C - a new bilirubin oxidation end product

scientific article published on 13 March 2018

Interim Report NFDI4Chem 2023

scientific article published on 4 July 2024

Interoperable and scalable data analysis with microservices: Applications in Metabolomics

Interoperable and scalable data analysis with microservices: Applications in Metabolomics

Interoperable and scalable data analysis with microservices: Applications in Metabolomics

scientific article published in 2019

JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures

scientific article

KNIME-CDK: Workflow-driven cheminformatics

scientific article

LUCY—A Program for Structure Elucidation from NMR Correlation Experiments

scientific article published on 20 September 1996

LipidHome: a database of theoretical lipids optimized for high throughput mass spectrometry lipidomics

scientific article published on 7 May 2013

MASPA Program Predicting Mass Spectra of Combinatorial Libraries

MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry

scientific article published in 2023

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

article published in 2021

MORTAR: a rich client application for in silico molecule fragmentation

scientific article published on 2 January 2023

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

scientific article

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

scientific article (publication date: 2013)

MetaboLights: An Open-Access Database Repository for Metabolomics Data

scientific article

MetaboLights: towards a new COSMOS of metabolomics data management

scientific article (publication date: October 2012)

Metabolic Phenotyping in Personalized and Public Healthcare. List of Contributors

section of a book

Metabolic differences in ripening of Solanum lycopersicum 'Ailsa Craig' and three monogenic mutants ⬇️

scientific article

Metabolomics - the stethoscope for the 21st century

scientific article published on 03 December 2020

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

scientific article (publication date: 13 June 2013)

Mindestinformationsstandards in der Chemie: Ein Appell zum besseren Umgang mit Forschungsdaten

scientific article published on 8 November 2022

Minimum Information Standards in Chemistry: A Call for Better Research Data Management Practices

scientific article published on 8 November 2022

Minimum information about a bioactive entity (MIABE).

scientific article

Molecular fragments chemoinformatics.

scientific article

NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany

scientific article published on 26 June 2020

NFDI4Chem: Digitalen und kulturellen Wandel in der Chemie gestalten

scholarly article

NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry

scientific article published on 17 July 2019

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

scientific article

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

scientific article (publication date: October 2004)

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

scientific article published on 14 April 2018

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

scientific article published on 09 August 2019

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

scientific article (publication date: 20 May 2012)

Navigating freely-available software tools for metabolomics analysis

scientific article

New developments on the cheminformatics open workflow environment CDK-Taverna

scientific article

New open drug activity data at EBI

Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation

scientific article published on 19 February 2023

Notes on the Treatment of Charged Particles for Studying Cyclotide/Membrane Interactions with Dissipative Particle Dynamics

scientific article published on 14 June 2022

Omics Discovery Index - Discovering and Linking Public Omics Datasets

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

scientific article published on 05 September 2013

Ontologies in Cheminformatics

Ontologies in Chemoinformatics

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

scientific article published in 2011

Open data and algorithms for open science in AI-driven molecular informatics

scientific article published in 2023

OrChem - An open source chemistry search engine for Oracle(R)

scientific article (publication date: 22 October 2009)

OrChem: an open source chemistry search engine for Oracle.

scientific article published on 4 May 2010

Performance of chemical structure string representations for chemical image recognition using transformers

scientific article

Performance validation of neural network based (13)C NMR prediction using a publicly available data source

scientific article

PhenoMeNal: Processing and analysis of Metabolomics data in the Cloud

PhenoMeNal: Processing and analysis of Metabolomics data in the Cloud

scholarly article by Kristian Peters et al published 7 December 2018 in GigaScience

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

RanDepict: Random chemical structure depiction generator

scientific article published on 6 June 2022

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

scientific article (publication date: July 2016)

Recent Developments in Automated Structure Elucidation of Natural Products

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics ⬇️

scientific article

Recent developments in automated structure elucidation of natural products

scientific article published on 14 July 2004

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

scientific article

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

scientific article published on 3 June 2013

Review on computer-assisted biosynthetic capacities elucidation to assess metabolic interactions and communication within microbial communities

scientific article published in 2024

Review on natural products databases: where to find data in 2020

scientific article published on 3 April 2020

Rhea--a manually curated resource of biochemical reactions

scientific article published on December 2011

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

scientific article (publication date: November 2001)

SPLASH, a hashed identifier for mass spectra ⬇️

scientific article

STOUT: SMILES to IUPAC names using neural machine translation

Scaffold Generator - A Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

scientific article published on 10 November 2022

Self-organizing ontology of biochemically relevant small molecules

scientific article

Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data

scientific article published on 2 February 2023

Shouldn't enantiomeric purity be included in the 'minimum information about a bioactive entity? Response from the MIABE group

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

scientific article

Solution structure of the aminoacyl-capped oligodeoxyribonucleotide duplex (W-TGCGCAC)(2)

scientific article

SpeckTackle: JavaScript charts for spectroscopy

scientific article (publication date: 2015)

Spectrometrically monitored selection experiments: quantitative laser desorption mass spectrometry of small chemical libraries

scientific article published on January 1997

Standards for Reporting Enzyme Data: The STRENDA Consortium: What it aims to do and why it should be helpful

article by Keith F. Tipton et al published May 2014 in Perspectives in Science

Structure-based classification and ontology in chemistry

scientific article (publication date: 5 April 2012)

Structured chemical class definitions and automated matching for chemical ontology evolution.

scientific article

Surge: a fast open-source chemical graph generator

scientific article published on 23 April 2022

Synthesis of Carba-Porphyrinoids from Tripyrranes and Unsaturated Dialdehydes

Ten recommendations for software engineering in research

scientific article published on 4 December 2014

The Blue Obelisk-interoperability in chemical informatics

peer-reviewed research article

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

scientific article (publication date: 2013)

The Chemical Information Ontology: provenance and disambiguation for chemical data on the biological semantic web

scientific article

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

scientific article

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

abstract about a scientific article published in 2003

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

scientific article from 2003

The EBI enzyme portal

scientific article

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

scientific article (publication date: 20 March 2013)

The LOTUS Initiative for Open Natural Products Research: Knowledge Management through Wikidata

scholarly article (preprint) by Adriano Rutz published in March 2021

The LOTUS initiative for open knowledge management in natural products research ⬇️

scholarly article by Adriano Rutz et al. published in May 2022

The MetaboLights repository: curation challenges in metabolomics

scientific article (publication date: 2013)

The Role of Ionic Backbones in RNA Structure: An Unusually Stable Non-Watson−Crick Duplex of a Nonionic Analog in an Apolar Medium

article published in 1998

The Time Is Right to Focus on Model Organism Metabolomes

scientific article published on 15 February 2016

The automation of natural product structure elucidation.

scientific article

The future of metabolomics in ELIXIR

scientific article published in 2017

The future of metabolomics in ELIXIR.

scientific article

The mzTab data exchange format: communicating mass-spectrometry-based proteomics and metabolomics experimental results to a wider audience

scientific article

The potential utility of predicted one bond carbon-proton coupling constants in the structure elucidation of small organic molecules by NMR spectroscopy

scientific article

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

scientific article published on 16 October 2013

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

article by James B. McAlpine et al published 13 July 2018 in Natural Product Reports

Too sweet: cheminformatics for deglycosylation in natural products

scientific article published on 04 November 2020

Toward interoperable bioscience data

scientific article (publication date: 27 January 2012)

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

Towards standard, accessible and reproducible Metabolomics

scholarly article published 1 November 2016

Twenty years of nmrshiftdb2: A case study of an open database for analytical chemistry

scientific article published on 19 December 2023

Untargeted metabolomics to expand the chemical space of the marine diatom Skeletonema marinoi

scientific article published on 5 December 2023

Updates in Rhea--a manually curated resource of biochemical reactions

scientific article

Use of multiple ontologies to characterize the bioactivity of small molecules ⬇️

scholarly article

Userscripts for the life sciences

scientific article

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

scientific article

libChEBI: an API for accessing the ChEBI database

scientific article (publication date: March 2016)

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

scientific article

nmrML: a community supported open data standard for the description, storage, and exchange of NMR data

scientific article published on 16 October 2017

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