| 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 | 956 | 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 | 560 | 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 | 543 | 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 | 487 | 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 | 476 | 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 | 371 | 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 | 360 | 2016 |
| 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 | 324 | 2010 |
| ClassyFire: automated chemical classification with a comprehensive, computable taxonomy YD Feunang, R Eisner, C Knox, L Chepelev, J Hastings, G Owen, E Fahy, ... Journal of cheminformatics 8 (1), 1-20, 2016 | 231 | 2016 |
| 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 | 211 | 2013 |
| 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 | 182 | 2017 |
| 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 | 133 | 2007 |
| 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 | 123 | 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 | 118 | 2016 |
| KNIME-CDK: Workflow-driven cheminformatics S Beisken, T Meinl, B Wiswedel, LF de Figueiredo, M Berthold, ... BMC bioinformatics 14 (1), 1-4, 2013 | 118 | 2013 |
| Navigating freely-available software tools for metabolomics analysis R Spicer, RM Salek, P Moreno, D Cañueto, C Steinbeck Metabolomics 13 (9), 1-16, 2017 | 116 | 2017 |
| NMRShiftDB–compound identification and structure elucidation support through a free community-built web database C Steinbeck, S Kuhn Phytochemistry 65 (19), 2711-2717, 2004 | 105 | 2004 |
| Recent developments in automated structure elucidation of natural products C Steinbeck Natural product reports 21 (4), 512-518, 2004 | 104 | 2004 |
| JChemPaint-using the collaborative forces of the internet to develop a free editor for 2D chemical structures S Krause, E Willighagen, C Steinbeck Molecules 5 (1), 93-98, 2000 | 100 | 2000 |
| The mzTab data exchange format: communicating mass-spectrometry-based proteomics and metabolomics experimental results to a wider audience J Griss, AR Jones, T Sachsenberg, M Walzer, L Gatto, J Hartler, ... Molecular & Cellular Proteomics 13 (10), 2765-2775, 2014 | 99 | 2014 |
Janna HastingsUCL, OvGU Magdeburg, EPFLVerified email at ucl.ac.uk
