| 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 | 1213 | 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 | 1084 | 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 | 986 | 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 | 707 | 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 | 683 | 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 | 571 | 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 | 494 | 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 | 487 | 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 | 467 | 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 | 423 | 2013 |
| Review on natural products databases: where to find data in 2020 M Sorokina, C Steinbeck Journal of cheminformatics 12 (1), 20, 2020 | 411 | 2020 |
| 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 | 387 | 2010 |
| 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 | 380 | 2021 |
| Navigating freely-available software tools for metabolomics analysis R Spicer, RM Salek, P Moreno, D Cañueto, C Steinbeck Metabolomics 13, 1-16, 2017 | 248 | 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 | 195 | 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 | 188 | 2016 |
| KNIME-CDK: Workflow-driven cheminformatics S Beisken, T Meinl, B Wiswedel, LF de Figueiredo, M Berthold, ... BMC bioinformatics 14, 1-4, 2013 | 178 | 2013 |
| 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 | 175 | 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 | 164 | 2016 |
| COordination of Standards in MetabOlomicS (COSMOS): facilitating integrated metabolomics data access RM Salek, S Neumann, D Schober, J Hummel, K Billiau, J Kopka, ... Metabolomics 11, 1587-1597, 2015 | 161 | 2015 |
Janna HastingsUniversity of Zurich, University of St. GallenVerified email at uzh.ch
