| 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 | 1227 | 2003 |
| 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 | 1167 | 2016 |
| 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 | 1032 | 2016 |
| 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 | 712 | 2012 |
| 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 | 692 | 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 | 572 | 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 | 496 | 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 | 489 | 2012 |
| 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 | 484 | 2017 |
| Review on natural products databases: where to find data in 2020 M Sorokina, C Steinbeck Journal of cheminformatics 12 (1), 20, 2020 | 441 | 2020 |
| 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 | 436 | 2013 |
| COCONUT online: collection of open natural products database M Sorokina, P Merseburger, K Rajan, MA Yirik, C Steinbeck Journal of Cheminformatics 13 (1), 2, 2021 | 422 | 2021 |
| 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 | 391 | 2010 |
| Navigating freely-available software tools for metabolomics analysis R Spicer, RM Salek, P Moreno, D Cañueto, C Steinbeck Metabolomics 13, 1-16, 2017 | 257 | 2017 |
| 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 | 197 | 2003 |
| 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 | 195 | 2016 |
| 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 | 184 | 2017 |
| KNIME-CDK: Workflow-driven cheminformatics S Beisken, T Meinl, B Wiswedel, LF de Figueiredo, M Berthold, ... BMC bioinformatics 14, 1-4, 2013 | 180 | 2013 |
| The LOTUS initiative for open knowledge management in natural products research A Rutz, M Sorokina, J Galgonek, D Mietchen, E Willighagen, A Gaudry, ... Elife 11, e70780, 2022 | 174 | 2022 |
| 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 | 169 | 2016 |
Janna HastingsUniversity of Zurich, University of St. GallenVerified email at uzh.ch
Egon WillighagenTGX, NUTRIM, Maastricht University/NL, ORCID:0000-0001-7542-0286, https://social.edu.nl/@egonwVerified email at maastrichtuniversity.nl
Stefan KuhnLecturerVerified email at ut.ee
Kenneth HaugbiomodalVerified email at biomodal.com
Maria SorokinaBayer AGVerified email at bayer.com
Kohulan RajanPostdoctoral Researcher at Friedrich-Schiller-Universität JenaVerified email at uni-jena.de
Steffen NeumannLeibniz Institute of Plant BiochemistryVerified email at ipb-halle.de
Pablo Moreno CortezTechnical Coordinator, European Bioinformatics InstituteVerified email at ebi.ac.uk
Philippe Rocca-SerraUniversity of OxfordVerified email at oerc.ox.ac.uk
Ola SpjuthProfessor at Department of Pharmaceutical Biosciences, Uppsala UniversityVerified email at farmbio.uu.se
Mark R. ViantProfessor of Metabolomics, University of Birmingham, UKVerified email at bham.ac.uk
Rajarshi GuhaVertex PharmaceuticalsVerified email at vrtx.com
Prof. J.L. GriffinDirector of the Rowett InstituteVerified email at abdn.ac.uk
Pablo Conesa MingoSoftware engineer, National Center for Biotechnology, CSICVerified email at cnb.csic.es
David S. WishartProfessor, Depts. of Computing Science and Biological Sciences - University of AlbertaVerified email at ualberta.ca
Leonid ChepelevRadiology Fellow Physician, Stanford UniversityVerified email at stanford.edu
Susanna-Assunta SansoneUniversity of Oxford, Academic Lead for Research Practice; Professor of Data ReadinessVerified email at oerc.ox.ac.uk
Nina JeliazkovaIdeaconsult Ltd.Verified email at ideaconsult.net