Christoph Steinbeck

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Janna HastingsUniversity of Zurich, University of St. Gallen, UCLVerified email at uzh.ch
Egon WillighagenAssistant Professor at BiGCaT, NUTRIM, FHML, Maastricht University The Netherlands, ORCID:0000-0001Verified email at maastrichtuniversity.nl
Kenneth HaugCambridge EpigenetixVerified email at cegx.co.uk
Pablo Moreno CortezTechnical Coordinator, European Bioinformatics InstituteVerified email at ebi.ac.uk
Namrata KaleEMBL-EBIVerified email at ebi.ac.uk
Steffen NeumannLeibniz Institute of Plant BiochemistryVerified email at ipb-halle.de
Griffin JLUniversity of CambridgeVerified email at cam.ac.uk
Rajarshi GuhaVertex PharmaceuticalsVerified email at vrtx.com
Ola SpjuthProfessor at Department of Pharmaceutical Biosciences, Uppsala UniversityVerified email at farmbio.uu.se
Susanna-Assunta SansoneUniversity of Oxford, Professor of Data Readiness; Oxford e-Research Centre, Associate Director.Verified email at oerc.ox.ac.uk
Mark R. ViantProfessor of Metabolomics, University of Birmingham, UKVerified email at bham.ac.uk
Alejandra Gonzalez-BeltranData & Software Engineering Group Leader, Scientific Computing Department, Science andVerified email at stfc.ac.uk
Eamonn MaguireSenior Marie Curie Fellow, CERNVerified email at oerc.ox.ac.uk
Nina JeliazkovaIdeaconsult Ltd.Verified email at ideaconsult.net
Geoffrey HutchisonAssociate Professor of Chemistry, University of PittsburghVerified email at pitt.edu
Henry S. RzepaEmeritus Professor of Computational Chemistry, Imperial College LondonVerified email at imperial.ac.uk
Nico AdamsJames Cook UniversityVerified email at jcu.edu.au
gilleain torranceResearcherVerified email at ebi.ac.uk
Pedro MendesUniversity of ConnecticutVerified email at uchc.edu
Roy GoodacreDepartment of Biochemistry and Systems Biology, ISMIB, University of LiverpoolVerified email at liverpool.ac.uk

Christoph Steinbeck

Friedrich-Schiller-University Jena

Verified email at uni-jena.de - Homepage

Metabolomics Bioinformatics Cheminformatics Chemical Information NFDI4Chem


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The Chemistry Development Kit (CDK): An open-source Java library for chemo-and bioinformatics C Steinbeck, Y Han, S Kuhn, O Horlacher, E Luttmann, E Willighagen Journal of chemical information and computer sciences 43 (2), 493-500, 2003	1071	2003
The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013 J Hastings, P de Matos, A Dekker, M Ennis, B Harsha, N Kale, ... Nucleic Acids Research, 2012	637	2012
MetaboLights—an open-access general-purpose repository for metabolomics studies and associated meta-data K Haug, RM Salek, P Conesa, J Hastings, P de Matos, M Rijnbeek, ... Nucleic Acids Research, 2012	615	2012
ChEBI in 2016: Improved services and an expanding collection of metabolites J Hastings, G Owen, A Dekker, M Ennis, N Kale, V Muthukrishnan, ... Nucleic acids research 44 (D1), D1214-D1219, 2016	583	2016
Recent developments of the chemistry development kit (CDK)-an open-source java library for chemo-and bioinformatics C Steinbeck, C Hoppe, S Kuhn, M Floris, R Guha, EL Willighagen Current pharmaceutical design 12 (17), 2111-2120, 2006	522	2006
The Blue Obelisk—interoperability in chemical informatics R Guha, MT Howard, GR Hutchison, P Murray-Rust, H Rzepa, ... Journal of chemical information and modeling 46 (3), 991-998, 2006	484	2006
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy Y Djoumbou Feunang, R Eisner, C Knox, L Chepelev, J Hastings, ... Journal of cheminformatics 8 (1), 1-20, 2016	482	2016
Toward interoperable bioscience data SA Sansone, P Rocca-Serra, D Field, E Maguire, C Taylor, O Hofmann, ... Nature genetics 44 (2), 121-126, 2012	419	2012
Chemical entities of biological interest: an update P De Matos, R Alcántara, A Dekker, M Ennis, J Hastings, K Haug, I Spiteri, ... Nucleic acids research 38 (suppl_1), D249-D254, 2010	360	2010
The Chemistry Development Kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching EL Willighagen, JW Mayfield, J Alvarsson, A Berg, L Carlsson, ... Journal of cheminformatics 9 (1), 1-19, 2017	287	2017
The role of reporting standards for metabolite annotation and identification in metabolomic studies RM Salek, C Steinbeck, MR Viant, R Goodacre, WB Dunn GigaScience 2 (1), 2047-217X-2-13, 2013	277	2013
Review on natural products databases: where to find data in 2020 M Sorokina, C Steinbeck Journal of cheminformatics 12 (1), 1-51, 2020	182	2020
Navigating freely-available software tools for metabolomics analysis R Spicer, RM Salek, P Moreno, D Cañueto, C Steinbeck Metabolomics 13 (9), 1-16, 2017	171	2017
MetaboLights: an open‐access database repository for metabolomics data NS Kale, K Haug, P Conesa, K Jayseelan, P Moreno, P Rocca‐Serra, ... Current protocols in bioinformatics 53 (1), 14.13. 1-14.13. 18, 2016	149	2016
NMRShiftDB constructing a free chemical information system with open-source components C Steinbeck, S Krause, S Kuhn Journal of chemical information and computer sciences 43 (6), 1733-1739, 2003	149	2003
Bioclipse: an open source workbench for chemo-and bioinformatics O Spjuth, T Helmus, EL Willighagen, S Kuhn, M Eklund, J Wagener, ... BMC bioinformatics 8 (1), 1-10, 2007	147	2007
KNIME-CDK: Workflow-driven cheminformatics S Beisken, T Meinl, B Wiswedel, LF de Figueiredo, M Berthold, ... BMC bioinformatics 14 (1), 1-4, 2013	140	2013
Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction S Kuhn, B Egert, S Neumann, C Steinbeck BMC bioinformatics 9 (1), 1-19, 2008	124	2008
Recommendations and standardization of biomarker quantification using NMR-based metabolomics with particular focus on urinary analysis AH Emwas, R Roy, RT McKay, D Ryan, L Brennan, L Tenori, C Luchinat, ... Journal of proteome research 15 (2), 360-373, 2016	122	2016
NMRShiftDB–compound identification and structure elucidation support through a free community-built web database C Steinbeck, S Kuhn Phytochemistry 65 (19), 2711-2717, 2004	121	2004

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