| ZINC20—a free ultralarge-scale chemical database for ligand discovery JJ Irwin, KG Tang, J Young, C Dandarchuluun, BR Wong, M Khurelbaatar, ... Journal of chemical information and modeling 60 (12), 6065-6073, 2020 | 447 | 2020 |
| 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 | 434 | 2017 |
| Reaction Decoder Tool (RDT): extracting features from chemical reactions SA Rahman, G Torrance, L Baldacci, S Martínez Cuesta, F Fenninger, ... Bioinformatics 32 (13), 2065-2066, 2016 | 87 | 2016 |
| The C-Terminal Domain of the Arabinosyltransferase Mycobacterium tuberculosis EmbC Is a Lectin-Like Carbohydrate Binding Module LJ Alderwick, GS Lloyd, H Ghadbane, JW May, A Bhatt, L Eggeling, ... PLoS pathogens 7 (2), e1001299, 2011 | 81 | 2011 |
| Efficient ring perception for the Chemistry Development Kit JW May, C Steinbeck Journal of Cheminformatics 6, 1-12, 2014 | 29 | 2014 |
| libChEBI: an API for accessing the ChEBI database N Swainston, J Hastings, A Dekker, V Muthukrishnan, J May, C Steinbeck, ... Journal of Cheminformatics 8, 1-6, 2016 | 19 | 2016 |
| Algorithmic analysis of Cahn–Ingold–Prelog rules of stereochemistry: proposals for revised rules and a guide for machine implementation RM Hanson, S Musacchio, JW Mayfield, MJ Vainio, A Yerin, D Redkin Journal of chemical information and modeling 58 (9), 1755-1765, 2018 | 14 | 2018 |
| Pistachio: Search and faceting of large reaction databases J Mayfield, D Lowe, R Sayle ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | 11 | 2017 |
| An extended overview of the CLEF 2020 ChEMU lab: information extraction of chemical reactions from patents J He, DQ Nguyen, SA Akhondi, C Druckenbrodt, C Thorne, R Hoessel, ... Proceedings of the CLEF 2020 conference, 2020 | 10 | 2020 |
| Metingear: a development environment for annotating genome-scale metabolic models JW May, AG James, C Steinbeck Bioinformatics 29 (17), 2213-2215, 2013 | 10 | 2013 |
| Extraction of Reactions from Patents using Grammars. DM Lowe, J Mayfield CLEF (Working Notes), 2020 | 9 | 2020 |
| The chemistry development kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching. J Cheminf EL Willighagen, JW Mayfield, J Alvarsson, A Berg, L Carlsson, ... | 8 | 2017 |
| Pistachio J Mayfield, D Lowe, R Sayle Patent.[Online]. Available: https://www. nextmovesoftware. com/pistachio. html, 2018 | 6 | 2018 |
| An extended overview of the CLEF 2020 ChEMU Lab J He, DQ Nguyen, SA Akhondi, C Druckenbrodt, C Thorne, R Hoessel, ... Proceedings of the CLEF 2020 conference, 2020 | 5 | 2020 |
| Cheminformatics for genome-scale metabolic reconstructions JW May | 5 | 2015 |
| Recent advances in chemical & biological search systems: evolution vs revolution RA Sayle, J Mayfield, N O’Boyle 11th International conference on chemical structures, 2018 | 4 | 2018 |
| Technical implications of new IUPAC elements in cheminformatics JW Mayfield, RA Sayle Journal of Cheminformatics 9 (1), 10, 2017 | 4 | 2017 |
| De facto standard or a free-for-all? a benchmark for reading SMILES N O'Boyle, J Mayfield, R Sayle ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | 1 | 2018 |
| We need to talk about kekulization, aromaticity and SMILES N O'Boyle, J Mayfield ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | 1 | 2017 |
| Challenges and successes in machine interpretation of Markush descriptions D Lowe, J Mayfield, R Sayle ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | 1 | 2017 |
Christoph SteinbeckFriedrich-Schiller-University JenaVerified email at uni-jena.de
