Christoph Steinbeck

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Janna HastingsUniversity of Zurich, University of St. GallenVerified email at uzh.ch
Egon WillighagenBiGCaT, NUTRIM, Maastricht University/NL, ORCID:0000-0001-7542-0286, https://scholar.social/@egonwVerified email at maastrichtuniversity.nl
Kenneth HaugbiomodalVerified email at biomodal.com
Pablo Moreno CortezTechnical Coordinator, European Bioinformatics InstituteVerified email at ebi.ac.uk
Steffen NeumannLeibniz Institute of Plant BiochemistryVerified email at ipb-halle.de
Ola SpjuthProfessor at Department of Pharmaceutical Biosciences, Uppsala UniversityVerified email at farmbio.uu.se
Prof. J.L. GriffinDirector of the Rowett InstituteVerified email at abdn.ac.uk
Rajarshi GuhaVertex PharmaceuticalsVerified email at vrtx.com
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
Nina JeliazkovaIdeaconsult Ltd.Verified email at ideaconsult.net
Alejandra Gonzalez-BeltranData & Software Engineering Group Leader, Scientific Computing Department, Science andVerified email at stfc.ac.uk
gilleain torranceResearcherVerified email at ebi.ac.uk
Geoffrey HutchisonAssociate Professor of Chemistry, University of PittsburghVerified email at pitt.edu
Nico AdamsJames Cook UniversityVerified email at jcu.edu.au
Henry S. RzepaEmeritus Professor of Computational Chemistry, Imperial College LondonVerified email at imperial.ac.uk
Jonathan AlvarssonUppsala UniversityVerified email at farmbio.uu.se
Pedro MendesUniversity of ConnecticutVerified email at uchc.edu
Roy GoodacreDepartment of Biochemistry and Systems Biology, ISMIB, University of LiverpoolVerified email at liverpool.ac.uk
Colin BatchelorRoyal Society of Chemistry, UKVerified email at rsc.org

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	1129	2003
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	733	2016
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy Y Djoumbou Feunang, R Eisner, C Knox, L Chepelev, J Hastings, ... Journal of cheminformatics 8, 1-20, 2016	663	2016
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	659	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	643	2012
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	539	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	491	2006
Toward interoperable bioscience data SA Sansone, P Rocca-Serra, D Field, E Maguire, C Taylor, O Hofmann, ... Nature genetics 44 (2), 121-126, 2012	443	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	372	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, 1-19, 2017	348	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	331	2013
Review on natural products databases: where to find data in 2020 M Sorokina, C Steinbeck Journal of cheminformatics 12 (1), 20, 2020	257	2020
Navigating freely-available software tools for metabolomics analysis R Spicer, RM Salek, P Moreno, D Cañueto, C Steinbeck Metabolomics 13, 1-16, 2017	197	2017
COCONUT online: collection of open natural products database M Sorokina, P Merseburger, K Rajan, MA Yirik, C Steinbeck Journal of Cheminformatics 13 (1), 1-13, 2021	177	2021
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	159	2003
KNIME-CDK: Workflow-driven cheminformatics S Beisken, T Meinl, B Wiswedel, LF de Figueiredo, M Berthold, ... BMC bioinformatics 14, 1-4, 2013	157	2013
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	154	2016
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
Discovering and linking public omics data sets using the Omics Discovery Index Y Perez-Riverol, M Bai, F da Veiga Leprevost, S Squizzato, YM Park, ... Nature biotechnology 35 (5), 406-409, 2017	139	2017
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	136	2016

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