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ORCIDBibTeX records: Christoph Steinbeck
@article{DBLP:journals/jcheminf/BanschSSBZSZ23,
author = {Felix B{\"{a}}nsch and
Jonas Schaub and
Bet{\"{u}}l Sevindik and
Samuel Behr and
Julian Zander and
Christoph Steinbeck and
Achim Zielesny},
title = {{MORTAR:} a rich client application for in silico molecule fragmentation},
journal = {J. Cheminformatics},
volume = {15},
number = {1},
pages = {1},
year = {2023},
url = {https://doi.org/10.1186/s13321-022-00674-9},
doi = {10.1186/S13321-022-00674-9},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BanschSSBZSZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BanschSZ23,
author = {Felix B{\"{a}}nsch and
Christoph Steinbeck and
Achim Zielesny},
title = {Notes on molecular fragmentation and parameter settings for a dissipative
particle dynamics study of a C\({}_{\mbox{10}}\)E\({}_{\mbox{4}}\)/water
mixture with lamellar bilayer formation},
journal = {J. Cheminformatics},
volume = {15},
number = {1},
pages = {23},
year = {2023},
url = {https://doi.org/10.1186/s13321-023-00697-w},
doi = {10.1186/S13321-023-00697-W},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/BanschSZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ZulfiqarGSSP23,
author = {Mahnoor Zulfiqar and
Luiz M. R. Gadelha Jr. and
Christoph Steinbeck and
Maria Sorokina and
Kristian Peters},
title = {{MAW:} the reproducible Metabolome Annotation Workflow for untargeted
tandem mass spectrometry},
journal = {J. Cheminformatics},
volume = {15},
number = {1},
pages = {32},
year = {2023},
url = {https://doi.org/10.1186/s13321-023-00695-y},
doi = {10.1186/S13321-023-00695-Y},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ZulfiqarGSSP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ChandrasekharSSSR23,
author = {Venkata Chandrasekhar and
Nisha Sharma and
Jonas Schaub and
Christoph Steinbeck and
Kohulan Rajan},
title = {Cheminformatics Microservice: unifying access to open cheminformatics
toolkits},
journal = {J. Cheminformatics},
volume = {15},
number = {1},
pages = {98},
year = {2023},
url = {https://doi.org/10.1186/s13321-023-00762-4},
doi = {10.1186/S13321-023-00762-4},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ChandrasekharSSSR23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/cordi/KoeplerSBHJLNR23,
author = {Oliver Koepler and
Christoph Steinbeck and
Felix Bach and
Sonja Herres{-}Pawlis and
Nicole Jung and
Johannes Liermann and
Steffen Neumann and
Matthias Razum},
editor = {York Sure{-}Vetter and
Carole A. Goble},
title = {Digitalizing the Chemical Landscape: {A} Comprehensive Overview and
Progress Report of NFDI4Chem},
booktitle = {1st Conference on Research Data Infrastructure - Connecting Communities,
CoRDI 2023, Karlsruhe, Germany, September 12-14, 2023},
publisher = {{TIB} Open Publishing},
year = {2023},
url = {https://doi.org/10.52825/cordi.v1i.213},
doi = {10.52825/CORDI.V1I.213},
timestamp = {Sat, 21 Oct 2023 10:46:27 +0200},
biburl = {https://dblp.org/rec/conf/cordi/KoeplerSBHJLNR23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/cordi/NeumannBCFHHJKM23,
author = {Steffen Neumann and
Felix Bach and
Leyla Jael Castro and
Tillmann Fischer and
Stefan Hofmann and
Pei{-}Chi Huang and
Nicole Jung and
Bhavin Katabathuni and
Fabian Mauz and
Ren{\'{e}} Meier and
Venkata Chandrasekhar Nainala and
Noura Rayya and
Christoph Steinbeck and
Oliver Koepler},
editor = {York Sure{-}Vetter and
Carole A. Goble},
title = {Harmonising, Harvesting, and Searching Metadata Across a Repository
Federation},
booktitle = {1st Conference on Research Data Infrastructure - Connecting Communities,
CoRDI 2023, Karlsruhe, Germany, September 12-14, 2023},
publisher = {{TIB} Open Publishing},
year = {2023},
url = {https://doi.org/10.52825/cordi.v1i.202},
doi = {10.52825/CORDI.V1I.202},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/conf/cordi/NeumannBCFHHJKM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/McKayYS22,
author = {Brendan D. McKay and
Mehmet Aziz Yirik and
Christoph Steinbeck},
title = {Surge: a fast open-source chemical graph generator},
journal = {J. Cheminformatics},
volume = {14},
number = {1},
pages = {24},
year = {2022},
url = {https://doi.org/10.1186/s13321-022-00604-9},
doi = {10.1186/S13321-022-00604-9},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/McKayYS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BrinkhausRZS22,
author = {Henning Otto Brinkhaus and
Kohulan Rajan and
Achim Zielesny and
Christoph Steinbeck},
title = {RanDepict: Random chemical structure depiction generator},
journal = {J. Cheminformatics},
volume = {14},
number = {1},
pages = {31},
year = {2022},
url = {https://doi.org/10.1186/s13321-022-00609-4},
doi = {10.1186/S13321-022-00609-4},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/BrinkhausRZS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BrinkhausZSR22,
author = {Henning Otto Brinkhaus and
Achim Zielesny and
Christoph Steinbeck and
Kohulan Rajan},
title = {{DECIMER} - hand-drawn molecule images dataset},
journal = {J. Cheminformatics},
volume = {14},
number = {1},
pages = {36},
year = {2022},
url = {https://doi.org/10.1186/s13321-022-00620-9},
doi = {10.1186/S13321-022-00620-9},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BrinkhausZSR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchaubZZS22,
author = {Jonas Schaub and
Julian Zander and
Achim Zielesny and
Christoph Steinbeck},
title = {Scaffold Generator: a Java library implementing molecular scaffold
functionalities in the Chemistry Development Kit {(CDK)}},
journal = {J. Cheminformatics},
volume = {14},
number = {1},
pages = {79},
year = {2022},
url = {https://doi.org/10.1186/s13321-022-00656-x},
doi = {10.1186/S13321-022-00656-X},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SchaubZZS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LaiSSS22,
author = {Adelene Lai and
Jonas Schaub and
Christoph Steinbeck and
Emma Schymanski},
title = {An algorithm to classify homologous series within compound datasets},
journal = {J. Cheminformatics},
volume = {14},
number = {1},
pages = {85},
year = {2022},
url = {https://doi.org/10.1186/s13321-022-00663-y},
doi = {10.1186/S13321-022-00663-Y},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/LaiSSS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/eScience/GadelhaHZSSSSK22,
author = {Luiz M. R. Gadelha Jr. and
Martin Hohmuth and
Mahnoor Zulfiqar and
David Sch{\"{o}}ne and
Sheeba Samuel and
Maria Sorokina and
Christoph Steinbeck and
Birgitta K{\"{o}}nig{-}Ries},
title = {Toward a Framework for Integrative, FAIR, and Reproducible Management
of Data on the Dynamic Balance of Microbial Communities},
booktitle = {18th {IEEE} International Conference on e-Science, e-Science 2022,
Salt Lake City, UT, USA, October 11-14, 2022},
pages = {443--449},
publisher = {{IEEE}},
year = {2022},
url = {https://doi.org/10.1109/eScience55777.2022.00080},
doi = {10.1109/ESCIENCE55777.2022.00080},
timestamp = {Sun, 12 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/eScience/GadelhaHZSSSSK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/corr/abs-2207-06890,
author = {Luiz M. R. Gadelha Jr. and
Martin Hohmuth and
Mahnoor Zulfiqar and
David Sch{\"{o}}ne and
Sheeba Samuel and
Maria Sorokina and
Christoph Steinbeck and
Birgitta K{\"{o}}nig{-}Ries},
title = {Toward a Framework for Integrative, FAIR, and Reproducible Management
of Data on the Dynamic Balance of Microbial Communities},
journal = {CoRR},
volume = {abs/2207.06890},
year = {2022},
url = {https://doi.org/10.48550/arXiv.2207.06890},
doi = {10.48550/ARXIV.2207.06890},
eprinttype = {arXiv},
eprint = {2207.06890},
timestamp = {Sun, 12 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/corr/abs-2207-06890.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SorokinaMRYS21,
author = {Maria Sorokina and
Peter Merseburger and
Kohulan Rajan and
Mehmet Aziz Yirik and
Christoph Steinbeck},
title = {{COCONUT} online: Collection of Open Natural Products database},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {2},
year = {2021},
url = {https://doi.org/10.1186/s13321-020-00478-9},
doi = {10.1186/S13321-020-00478-9},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SorokinaMRYS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RajanHSZ21,
author = {Kohulan Rajan and
Jan{-}Mathis Hein and
Christoph Steinbeck and
Achim Zielesny},
title = {Molecule Set Comparator {(MSC):} a CDK-based open rich-client tool
for molecule set similarity evaluations},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {5},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00485-4},
doi = {10.1186/S13321-021-00485-4},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/RajanHSZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RajanBSZS21,
author = {Kohulan Rajan and
Henning Otto Brinkhaus and
Maria Sorokina and
Achim Zielesny and
Christoph Steinbeck},
title = {DECIMER-Segmentation: Automated extraction of chemical structure depictions
from scientific literature},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {20},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00496-1},
doi = {10.1186/S13321-021-00496-1},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/RajanBSZS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RajanZS21,
author = {Kohulan Rajan and
Achim Zielesny and
Christoph Steinbeck},
title = {{STOUT:} {SMILES} to {IUPAC} names using neural machine translation},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {34},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00512-4},
doi = {10.1186/S13321-021-00512-4},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/RajanZS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/YirikSS21,
author = {Mehmet Aziz Yirik and
Maria Sorokina and
Christoph Steinbeck},
title = {{MAYGEN:} an open-source chemical structure generator for constitutional
isomers based on the orderly generation principle},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {48},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00529-9},
doi = {10.1186/S13321-021-00529-9},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/YirikSS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RajanZS21a,
author = {Kohulan Rajan and
Achim Zielesny and
Christoph Steinbeck},
title = {{DECIMER} 1.0: deep learning for chemical image recognition using
transformers},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {61},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00538-8},
doi = {10.1186/S13321-021-00538-8},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/RajanZS21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/ploscb/YirikS21,
author = {Mehmet Aziz Yirik and
Christoph Steinbeck},
title = {Chemical graph generators},
journal = {PLoS Comput. Biol.},
volume = {17},
number = {1},
year = {2021},
url = {https://doi.org/10.1371/journal.pcbi.1008504},
doi = {10.1371/JOURNAL.PCBI.1008504},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/ploscb/YirikS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SorokinaS20,
author = {Maria Sorokina and
Christoph Steinbeck},
title = {Review on natural products databases: where to find data in 2020},
journal = {J. Cheminformatics},
volume = {12},
number = {1},
pages = {20},
year = {2020},
url = {https://doi.org/10.1186/s13321-020-00424-9},
doi = {10.1186/S13321-020-00424-9},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SorokinaS20.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RajanBZS20,
author = {Kohulan Rajan and
Henning Otto Brinkhaus and
Achim Zielesny and
Christoph Steinbeck},
title = {A review of optical chemical structure recognition tools},
journal = {J. Cheminformatics},
volume = {12},
number = {1},
pages = {60},
year = {2020},
url = {https://doi.org/10.1186/s13321-020-00465-0},
doi = {10.1186/S13321-020-00465-0},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/RajanBZS20.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RajanZS20,
author = {Kohulan Rajan and
Achim Zielesny and
Christoph Steinbeck},
title = {{DECIMER:} towards deep learning for chemical image recognition},
journal = {J. Cheminformatics},
volume = {12},
number = {1},
pages = {65},
year = {2020},
url = {https://doi.org/10.1186/s13321-020-00469-w},
doi = {10.1186/S13321-020-00469-W},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/RajanZS20.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchaubZSS20,
author = {Jonas Schaub and
Achim Zielesny and
Christoph Steinbeck and
Maria Sorokina},
title = {Too sweet: cheminformatics for deglycosylation in natural products},
journal = {J. Cheminformatics},
volume = {12},
number = {1},
pages = {67},
year = {2020},
url = {https://doi.org/10.1186/s13321-020-00467-y},
doi = {10.1186/S13321-020-00467-Y},
timestamp = {Fri, 25 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/SchaubZSS20.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/KhoonsariMBBCCC19,
author = {Payam Emami Khoonsari and
Pablo A. Moreno and
Sven Bergmann and
Joachim Burman and
Marco Capuccini and
Matteo Carone and
Marta Cascante and
Pedro de Atauri and
Carles Foguet and
Alejandra N. Gonz{\'{a}}lez{-}Beltr{\'{a}}n and
Thomas Hankemeier and
Kenneth Haug and
Sijin He and
Stephanie Herman and
David Johnson and
Namrata Kale and
Anders Larsson and
Steffen Neumann and
Kristian Peters and
Luca Pireddu and
Philippe Rocca{-}Serra and
Pierrick Roger and
Rico Rueedi and
Christoph Ruttkies and
Noureddin Sadawi and
Reza M. Salek and
Susanna{-}Assunta Sansone and
Daniel Schober and
Vitaly A. Selivanov and
Etienne A. Th{\'{e}}venot and
Michael van Vliet and
Gianluigi Zanetti and
Christoph Steinbeck and
Kim Kultima and
Ola Spjuth},
title = {Interoperable and scalable data analysis with microservices: applications
in metabolomics},
journal = {Bioinform.},
volume = {35},
number = {19},
pages = {3752--3760},
year = {2019},
url = {https://doi.org/10.1093/bioinformatics/btz160},
doi = {10.1093/BIOINFORMATICS/BTZ160},
timestamp = {Wed, 24 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/bioinformatics/KhoonsariMBBCCC19.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/FritschNSSZ19,
author = {Sebastian Fritsch and
Stefan Neumann and
Jonas Schaub and
Christoph Steinbeck and
Achim Zielesny},
title = {ErtlFunctionalGroupsFinder: automated rule-based functional group
detection with the Chemistry Development Kit {(CDK)}},
journal = {J. Cheminformatics},
volume = {11},
number = {1},
pages = {37:1--37:8},
year = {2019},
url = {https://doi.org/10.1186/s13321-019-0361-8},
doi = {10.1186/S13321-019-0361-8},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/FritschNSSZ19.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SorokinaS19,
author = {Maria Sorokina and
Christoph Steinbeck},
title = {NaPLeS: a natural products likeness scorer - web application and database},
journal = {J. Cheminformatics},
volume = {11},
number = {1},
pages = {55:1--55:7},
year = {2019},
url = {https://doi.org/10.1186/s13321-019-0378-z},
doi = {10.1186/S13321-019-0378-Z},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SorokinaS19.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/LarraldeLWMHRVS17,
author = {Martin Larralde and
Thomas N. Lawson and
Ralf J. M. Weber and
Pablo A. Moreno and
Kenneth Haug and
Philippe Rocca{-}Serra and
Mark R. Viant and
Christoph Steinbeck and
Reza M. Salek},
title = {mzML2ISA {\&} nmrML2ISA: generating enriched ISA-Tab metadata
files from metabolomics {XML} data},
journal = {Bioinform.},
volume = {33},
number = {16},
pages = {2598--2600},
year = {2017},
url = {https://doi.org/10.1093/bioinformatics/btx169},
doi = {10.1093/BIOINFORMATICS/BTX169},
timestamp = {Sun, 12 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bioinformatics/LarraldeLWMHRVS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/WillighagenMABC17,
author = {Egon L. Willighagen and
John W. Mayfield and
Jonathan Alvarsson and
Arvid Berg and
Lars Carlsson and
Nina Jeliazkova and
Stefan Kuhn and
Tom{\'{a}}s Pluskal and
Miquel Rojas{-}Chert{\'{o}} and
Ola Spjuth and
Gilleain M. Torrance and
Chris T. A. Evelo and
Rajarshi Guha and
Christoph Steinbeck},
title = {The Chemistry Development Kit {(CDK)} v2.0: atom typing, depiction,
molecular formulas, and substructure searching},
journal = {J. Cheminformatics},
volume = {9},
number = {1},
pages = {33:1--33:19},
year = {2017},
url = {https://doi.org/10.1186/s13321-017-0220-4},
doi = {10.1186/S13321-017-0220-4},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/WillighagenMABC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/WillighagenMABC17a,
author = {Egon L. Willighagen and
John W. Mayfield and
Jonathan Alvarsson and
Arvid Berg and
Lars Carlsson and
Nina Jeliazkova and
Stefan Kuhn and
Tom{\'{a}}s Pluskal and
Miquel Rojas{-}Chert{\'{o}} and
Ola Spjuth and
Gilleain M. Torrance and
Chris T. A. Evelo and
Rajarshi Guha and
Christoph Steinbeck},
title = {Erratum to: The Chemistry Development Kit {(CDK)} v2.0: atom typing,
depiction, molecular formulas, and substructure searching},
journal = {J. Cheminformatics},
volume = {9},
number = {1},
pages = {53},
year = {2017},
url = {https://doi.org/10.1186/s13321-017-0231-1},
doi = {10.1186/S13321-017-0231-1},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/WillighagenMABC17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/f1000research/RijswijkBCCADEG17,
author = {Merlijn N. van Rijswijk and
Charlie Beirnaert and
Christophe Caron and
Marta Cascante and
Victoria Dominguez Del Angel and
Warwick B. Dunn and
Timothy M. D. Ebbels and
Franck Giacomoni and
Alejandra N. Gonz{\'{a}}lez{-}Beltr{\'{a}}n and
Thomas Hankemeier and
Kenneth Haug and
Jose L. Izquierdo{-}Garc{\'{\i}}a and
Rafael C. Jim{\'{e}}nez and
Fabien Jourdan and
Namrata Kale and
Maria I. Klapa and
Oliver Kohlbacher and
Kairi Koort and
Kim Kultima and
Gildas Le Corguill{\'{e}} and
Nicholas K. Moschonas and
Steffen Neumann and
Claire O'Donovan and
Martin Reczko and
Philippe Rocca{-}Serra and
Antonio Rosato and
Reza M. Salek and
Susanna{-}Assunta Sansone and
Venkata P. Satagopam and
Daniel Schober and
Ruth Shimmo and
Rachel A. Spicer and
Ola Spjuth and
Etienne A. Th{\'{e}}venot and
Mark R. Viant and
Ralf J. M. Weber and
Egon L. Willighagen and
Gianluigi Zanetti and
Christoph Steinbeck},
title = {The future of metabolomics in {ELIXIR}},
journal = {F1000Research},
volume = {6},
pages = {1649},
year = {2017},
url = {https://doi.org/10.12688/f1000research.12342.1},
doi = {10.12688/F1000RESEARCH.12342.1},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/f1000research/RijswijkBCCADEG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/RahmanTBCFGCMHS16,
author = {Syed Asad Rahman and
Gilliean Torrance and
Lorenzo Baldacci and
Sergio Mart{\'{\i}}nez Cuesta and
Franz Fenninger and
Nimish Gopal and
Saket Choudhary and
John W. May and
Gemma L. Holliday and
Christoph Steinbeck and
Janet M. Thornton},
title = {Reaction Decoder Tool {(RDT):} extracting features from chemical reactions},
journal = {Bioinform.},
volume = {32},
number = {13},
pages = {2065--2066},
year = {2016},
url = {https://doi.org/10.1093/bioinformatics/btw096},
doi = {10.1093/BIOINFORMATICS/BTW096},
timestamp = {Mon, 02 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bioinformatics/RahmanTBCFGCMHS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SwainstonHDMMSM16,
author = {Neil Swainston and
Janna Hastings and
Adriano Dekker and
Venkatesh Muthukrishnan and
John W. May and
Christoph Steinbeck and
Pedro Mendes},
title = {libChEBI: an {API} for accessing the ChEBI database},
journal = {J. Cheminformatics},
volume = {8},
number = {1},
pages = {11:1--11:6},
year = {2016},
url = {https://doi.org/10.1186/s13321-016-0123-9},
doi = {10.1186/S13321-016-0123-9},
timestamp = {Tue, 05 Nov 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/SwainstonHDMMSM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/DjoumbouEKCHOFS16,
author = {Yannick Djoumbou and
Roman Eisner and
Craig Knox and
Leonid L. Chepelev and
Janna Hastings and
Gareth I. Owen and
Eoin Fahy and
Christoph Steinbeck and
Shankar Subramanian and
Evan Bolton and
Russell Greiner and
David S. Wishart},
title = {ClassyFire: automated chemical classification with a comprehensive,
computable taxonomy},
journal = {J. Cheminformatics},
volume = {8},
number = {1},
pages = {61:1--61:20},
year = {2016},
url = {https://doi.org/10.1186/s13321-016-0174-y},
doi = {10.1186/S13321-016-0174-Y},
timestamp = {Fri, 24 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/DjoumbouEKCHOFS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/nar/HastingsODEKMTS16,
author = {Janna Hastings and
Gareth I. Owen and
Adriano Dekker and
Marcus Ennis and
Namrata Kale and
Venkatesh Muthukrishnan and
Steve Turner and
Neil Swainston and
Pedro Mendes and
Christoph Steinbeck},
title = {ChEBI in 2016: Improved services and an expanding collection of metabolites},
journal = {Nucleic Acids Res.},
volume = {44},
number = {Database-Issue},
pages = {1214--1219},
year = {2016},
url = {https://doi.org/10.1093/nar/gkv1031},
doi = {10.1093/NAR/GKV1031},
timestamp = {Fri, 24 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/nar/HastingsODEKMTS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/biomedsem/HastingsJOTMSW15,
author = {Janna Hastings and
Nina Jeliazkova and
Gareth I. Owen and
Georgia Tsiliki and
Cristian R. Munteanu and
Christoph Steinbeck and
Egon L. Willighagen},
title = {eNanoMapper: harnessing ontologies to enable data integration for
nanomaterial risk assessment},
journal = {J. Biomed. Semant.},
volume = {6},
pages = {10},
year = {2015},
url = {https://doi.org/10.1186/s13326-015-0005-5},
doi = {10.1186/S13326-015-0005-5},
timestamp = {Mon, 28 Mar 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/biomedsem/HastingsJOTMSW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/MorenoBHMTDDTGH15,
author = {Pablo A. Moreno and
Stephan Beisken and
Bhavana Harsha and
Venkatesh Muthukrishnan and
Ilinca Tudose and
Adriano Dekker and
Stefanie Dornfeldt and
Franziska Taruttis and
Ivo Grosse and
Janna Hastings and
Steffen Neumann and
Christoph Steinbeck},
title = {BiNChE: {A} web tool and library for chemical enrichment analysis
based on the ChEBI ontology},
journal = {{BMC} Bioinform.},
volume = {16},
pages = {56:1--56:7},
year = {2015},
url = {https://doi.org/10.1186/s12859-015-0486-3},
doi = {10.1186/S12859-015-0486-3},
timestamp = {Wed, 24 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/bmcbi/MorenoBHMTDDTGH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BeiskenCHSS15,
author = {Stephan Beisken and
Pablo Conesa and
Kenneth Haug and
Reza M. Salek and
Christoph Steinbeck},
title = {SpeckTackle: JavaScript charts for spectroscopy},
journal = {J. Cheminformatics},
volume = {7},
pages = {17:1--17:6},
year = {2015},
url = {https://doi.org/10.1186/s13321-015-0065-7},
doi = {10.1186/S13321-015-0065-7},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BeiskenCHSS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/nar/MorgatALAAZNBHCRBSXB15,
author = {Anne Morgat and
Kristian B. Axelsen and
Thierry Lombardot and
Rafael Alc{\'{a}}ntara and
Lucila Aimo and
Mohamed Zerara and
Anne Niknejad and
Eugeni Belda and
Nevila Hyka{-}Nouspikel and
Elisabeth Coudert and
Nicole Redaschi and
Lydie Bougueleret and
Christoph Steinbeck and
Ioannis Xenarios and
Alan J. Bridge},
title = {Updates in Rhea - a manually curated resource of biochemical reactions},
journal = {Nucleic Acids Res.},
volume = {43},
number = {Database-Issue},
pages = {459--464},
year = {2015},
url = {https://doi.org/10.1093/nar/gku961},
doi = {10.1093/NAR/GKU961},
timestamp = {Fri, 15 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/nar/MorgatALAAZNBHCRBSXB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/icbo/HastingsSMKDOTM15,
author = {Janna Hastings and
Neil Swainston and
Venkatesh Muthukrishnan and
Namrata Kale and
Adriano Dekker and
Gareth I. Owen and
Steve Turner and
Pedro Mendes and
Christoph Steinbeck},
editor = {Francisco M. Couto and
Janna Hastings},
title = {ChEBI for systems biology and metabolic modelling},
booktitle = {Proceedings of the International Conference on Biomedical Ontology,
{ICBO} 2015, Lisbon, Portugal, July 27-30, 2015},
series = {{CEUR} Workshop Proceedings},
volume = {1515},
publisher = {CEUR-WS.org},
year = {2015},
url = {https://ceur-ws.org/Vol-1515/poster7.pdf},
timestamp = {Fri, 10 Mar 2023 16:22:24 +0100},
biburl = {https://dblp.org/rec/conf/icbo/HastingsSMKDOTM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/JayaseelanS14,
author = {Kalai Vanii Jayaseelan and
Christoph Steinbeck},
title = {Building blocks for automated elucidation of metabolites: natural
product-likeness for candidate ranking},
journal = {{BMC} Bioinform.},
volume = {15},
pages = {234},
year = {2014},
url = {https://doi.org/10.1186/1471-2105-15-234},
doi = {10.1186/1471-2105-15-234},
timestamp = {Sun, 15 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bmcbi/JayaseelanS14.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MayS14,
author = {John W. May and
Christoph Steinbeck},
title = {Efficient ring perception for the Chemistry Development Kit},
journal = {J. Cheminformatics},
volume = {6},
number = {1},
pages = {3},
year = {2014},
url = {https://doi.org/10.1186/1758-2946-6-3},
doi = {10.1186/1758-2946-6-3},
timestamp = {Wed, 14 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/MayS14.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/TruszkowskiDKNSZE14,
author = {Andreas Truszkowski and
Mirco Daniel and
Hubert Kuhn and
Stefan Neumann and
Christoph Steinbeck and
Achim Zielesny and
Matthias Epple},
title = {A molecular fragment cheminformatics roadmap for mesoscopic simulation},
journal = {J. Cheminformatics},
volume = {6},
number = {1},
pages = {45},
year = {2014},
url = {https://doi.org/10.1186/s13321-014-0045-3},
doi = {10.1186/S13321-014-0045-3},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/TruszkowskiDKNSZE14.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/biodb/SalekHCHWMMBRSS13,
author = {Reza M. Salek and
Kenneth Haug and
Pablo Conesa and
Janna Hastings and
Mark Williams and
Tejasvi Mahendraker and
Eamonn Maguire and
Alejandra N. Gonz{\'{a}}lez{-}Beltr{\'{a}}n and
Philippe Rocca{-}Serra and
Susanna{-}Assunta Sansone and
Christoph Steinbeck},
title = {The MetaboLights repository: curation challenges in metabolomics},
journal = {Database J. Biol. Databases Curation},
volume = {2013},
year = {2013},
url = {https://doi.org/10.1093/database/bat029},
doi = {10.1093/DATABASE/BAT029},
timestamp = {Thu, 13 Aug 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/biodb/SalekHCHWMMBRSS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/MayJS13,
author = {John W. May and
A. Gordon James and
Christoph Steinbeck},
title = {Metingear: a development environment for annotating genome-scale metabolic
models},
journal = {Bioinform.},
volume = {29},
number = {17},
pages = {2213--2215},
year = {2013},
url = {https://doi.org/10.1093/bioinformatics/btt342},
doi = {10.1093/BIOINFORMATICS/BTT342},
timestamp = {Mon, 02 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bioinformatics/MayJS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bioinformatics/TudoseHMOTDKES13,
author = {Ilinca Tudose and
Janna Hastings and
Venkatesh Muthukrishnan and
Gareth I. Owen and
Steve Turner and
Adriano Dekker and
Namrata Kale and
Marcus Ennis and
Christoph Steinbeck},
title = {OntoQuery: easy-to-use web-based {OWL} querying},
journal = {Bioinform.},
volume = {29},
number = {22},
pages = {2955--2957},
year = {2013},
url = {https://doi.org/10.1093/bioinformatics/btt514},
doi = {10.1093/BIOINFORMATICS/BTT514},
timestamp = {Mon, 28 Mar 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/bioinformatics/TudoseHMOTDKES13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/MatosCCARLS13,
author = {Paula de Matos and
Jennifer A. Cham and
Hong Cao and
Rafael Alc{\'{a}}ntara and
Francis Rowland and
Rodrigo Lopez and
Christoph Steinbeck},
title = {The Enzyme Portal: {A} case study in applying user-centred design
methods in bioinformatics},
journal = {{BMC} Bioinform.},
volume = {14},
pages = {103},
year = {2013},
url = {https://doi.org/10.1186/1471-2105-14-103},
doi = {10.1186/1471-2105-14-103},
timestamp = {Sun, 15 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bmcbi/MatosCCARLS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/BeiskenMWFBS13,
author = {Stephan Beisken and
Thorsten Meinl and
Bernd Wiswedel and
Luis F. de Figueiredo and
Michael R. Berthold and
Christoph Steinbeck},
title = {{KNIME-CDK:} Workflow-driven Cheminformatics},
journal = {{BMC} Bioinform.},
volume = {14},
pages = {257},
year = {2013},
url = {https://doi.org/10.1186/1471-2105-14-257},
doi = {10.1186/1471-2105-14-257},
timestamp = {Sun, 15 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bmcbi/BeiskenMWFBS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Steinbeck13,
author = {Christoph Steinbeck},
title = {Review of "Contemporary computer-assisted approaches to molecular
structure elucidation (new developments in NMR)" by Mikhail {E}
Elyashberg, Antony Williams and Kirill Blinov},
journal = {J. Cheminformatics},
volume = {5},
pages = {29},
year = {2013},
url = {https://doi.org/10.1186/1758-2946-5-29},
doi = {10.1186/1758-2946-5-29},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Steinbeck13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HastingsCDEHJKMMMOSTS13,
author = {Janna Hastings and
Pablo Conesa and
Adriano Dekker and
Marcus Ennis and
Kenneth Haug and
Kalai Vanii Jayaseelan and
Namrata Kale and
Tejasvi Mahendraker and
Pablo A. Moreno and
Venkatesh Muthukrishnan and
Gareth I. Owen and
Reza M. Salek and
Steve Turner and
Christoph Steinbeck},
title = {Expanding natural product chemistry resources at the {EBI}},
journal = {J. Cheminformatics},
volume = {5},
number = {{S-1}},
pages = {43},
year = {2013},
url = {https://doi.org/10.1186/1758-2946-5-S1-P43},
doi = {10.1186/1758-2946-5-S1-P43},
timestamp = {Wed, 24 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/HastingsCDEHJKMMMOSTS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/nar/HastingsMDEHKMOTWS13,
author = {Janna Hastings and
Paula de Matos and
Adriano Dekker and
Marcus Ennis and
Bhavana Harsha and
Namrata Kale and
Venkatesh Muthukrishnan and
Gareth I. Owen and
Steve Turner and
Mark Williams and
Christoph Steinbeck},
title = {The ChEBI reference database and ontology for biologically relevant
chemistry: enhancements for 2013},
journal = {Nucleic Acids Res.},
volume = {41},
number = {Database-Issue},
pages = {456--463},
year = {2013},
url = {https://doi.org/10.1093/nar/gks1146},
doi = {10.1093/NAR/GKS1146},
timestamp = {Fri, 24 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/nar/HastingsMDEHKMOTWS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/nar/AlcantaraOCMCJHFRJGRVLOKHOMTS13,
author = {Rafael Alc{\'{a}}ntara and
Joseph Onwubiko and
Hong Cao and
Paula de Matos and
Jennifer A. Cham and
Julius O. B. Jacobsen and
Gemma L. Holliday and
Julia D. Fischer and
Syed Asad Rahman and
Bijay Jassal and
Mickael Goujon and
Francis Rowland and
Sameer Velankar and
Rodrigo Lopez and
John P. Overington and
Gerard J. Kleywegt and
Henning Hermjakob and
Claire O'Donovan and
Maria Jesus Martin and
Janet M. Thornton and
Christoph Steinbeck},
title = {The {EBI} enzyme portal},
journal = {Nucleic Acids Res.},
volume = {41},
number = {Database-Issue},
pages = {773--780},
year = {2013},
url = {https://doi.org/10.1093/nar/gks1112},
doi = {10.1093/NAR/GKS1112},
timestamp = {Sun, 17 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/nar/AlcantaraOCMCJHFRJGRVLOKHOMTS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/nar/HaugSCHMRMWNRMBSGS13,
author = {Kenneth Haug and
Reza M. Salek and
Pablo Conesa and
Janna Hastings and
Paula de Matos and
Mark Rijnbeek and
Tejasvi Mahendraker and
Mark Williams and
Steffen Neumann and
Philippe Rocca{-}Serra and
Eamonn Maguire and
Alejandra N. Gonz{\'{a}}lez{-}Beltr{\'{a}}n and
Susanna{-}Assunta Sansone and
Julian L. Griffin and
Christoph Steinbeck},
title = {MetaboLights - an open-access general-purpose repository for metabolomics
studies and associated meta-data},
journal = {Nucleic Acids Res.},
volume = {41},
number = {Database-Issue},
pages = {781--786},
year = {2013},
url = {https://doi.org/10.1093/nar/gks1004},
doi = {10.1093/NAR/GKS1004},
timestamp = {Sun, 17 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/nar/HaugSCHMRMWNRMBSGS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/swat4ls/Herrero-ZazoHSCMS13,
author = {Mar{\'{\i}}a Herrero{-}Zazo and
Janna Hastings and
Isabel Segura{-}Bedmar and
Samuel Croset and
Paloma Mart{\'{\i}}nez and
Christoph Steinbeck},
editor = {Adrian Paschke and
Albert Burger and
Paolo Romano and
M. Scott Marshall and
Andrea Splendiani},
title = {An Ontology for Drug-drug Interactions},
booktitle = {Proceedings of the 6th International Workshop on Semantic Web Applications
and Tools for Life Sciences, Edinburgh, UK, December 10, 2013},
series = {{CEUR} Workshop Proceedings},
volume = {1114},
publisher = {CEUR-WS.org},
year = {2013},
url = {https://ceur-ws.org/Vol-1114/Session3\_Herrero-Zazo.pdf},
timestamp = {Fri, 10 Mar 2023 16:23:03 +0100},
biburl = {https://dblp.org/rec/conf/swat4ls/Herrero-ZazoHSCMS13.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/ChepelevHESD12,
author = {Leonid L. Chepelev and
Janna Hastings and
Marcus Ennis and
Christoph Steinbeck and
Michel Dumontier},
title = {Self-organizing ontology of biochemically relevant small molecules},
journal = {{BMC} Bioinform.},
volume = {13},
pages = {3},
year = {2012},
url = {https://doi.org/10.1186/1471-2105-13-3},
doi = {10.1186/1471-2105-13-3},
timestamp = {Sun, 15 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bmcbi/ChepelevHESD12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/VaniiMTES12,
author = {Kalai Vanii and
Pablo A. Moreno and
Andreas Truszkowski and
Peter Ertl and
Christoph Steinbeck},
title = {Natural product-likeness score revisited: an open-source, open-data
implementation},
journal = {{BMC} Bioinform.},
volume = {13},
pages = {106},
year = {2012},
url = {https://doi.org/10.1186/1471-2105-13-106},
doi = {10.1186/1471-2105-13-106},
timestamp = {Wed, 24 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/bmcbi/VaniiMTES12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/DuanHMES12,
author = {Lian Duan and
Janna Hastings and
Paula de Matos and
Marcus Ennis and
Christoph Steinbeck},
title = {Structured chemical class definitions and automated matching for chemical
ontology evolution},
journal = {J. Cheminformatics},
volume = {4},
number = {{S-1}},
pages = {5},
year = {2012},
url = {https://doi.org/10.1186/1758-2946-4-S1-P5},
doi = {10.1186/1758-2946-4-S1-P5},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/DuanHMES12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HastingsMBDSES12,
author = {Janna Hastings and
Despoina Magka and
Colin R. Batchelor and
Lian Duan and
Robert Stevens and
Marcus Ennis and
Christoph Steinbeck},
title = {Structure-based classification and ontology in chemistry},
journal = {J. Cheminformatics},
volume = {4},
pages = {8},
year = {2012},
url = {https://doi.org/10.1186/1758-2946-4-8},
doi = {10.1186/1758-2946-4-8},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/HastingsMBDSES12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/nar/AlcantaraAMBCBCMETOBXS12,
author = {Rafael Alc{\'{a}}ntara and
Kristian B. Axelsen and
Anne Morgat and
Eugeni Belda and
Elisabeth Coudert and
Alan J. Bridge and
Hong Cao and
Paula de Matos and
Marcus Ennis and
Steve Turner and
Gareth I. Owen and
Lydie Bougueleret and
Ioannis Xenarios and
Christoph Steinbeck},
title = {Rhea - a manually curated resource of biochemical reactions},
journal = {Nucleic Acids Res.},
volume = {40},
number = {Database-Issue},
pages = {754--760},
year = {2012},
url = {https://doi.org/10.1093/nar/gkr1126},
doi = {10.1093/NAR/GKR1126},
timestamp = {Fri, 15 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/nar/AlcantaraAMBCBCMETOBXS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/ploscb/PavelinCMBCS12,
author = {Katrina Pavelin and
Jennifer A. Cham and
Paula de Matos and
Catherine Brooksbank and
Graham Cameron and
Christoph Steinbeck},
title = {Bioinformatics Meets User-Centred Design: {A} Perspective},
journal = {PLoS Comput. Biol.},
volume = {8},
number = {7},
year = {2012},
url = {https://doi.org/10.1371/journal.pcbi.1002554},
doi = {10.1371/JOURNAL.PCBI.1002554},
timestamp = {Thu, 10 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/ploscb/PavelinCMBCS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/icbo/HastingsMDEMTOS12,
author = {Janna Hastings and
Paula de Matos and
Adriano Dekker and
Marcus Ennis and
Venkatesh Muthukrishnan and
Steve Turner and
Gareth I. Owen and
Christoph Steinbeck},
editor = {Ronald Cornet and
Robert Stevens},
title = {Modular Extensions to the ChEBI Ontology},
booktitle = {Proceedings of the 3rd International Conference on Biomedical Ontology
{(ICBO} 2012), {KR-MED} Series, Graz, Austria, July 21-25, 2012},
series = {{CEUR} Workshop Proceedings},
volume = {897},
publisher = {CEUR-WS.org},
year = {2012},
url = {https://ceur-ws.org/Vol-897/poster\_7.pdf},
timestamp = {Fri, 10 Mar 2023 16:22:23 +0100},
biburl = {https://dblp.org/rec/conf/icbo/HastingsMDEMTOS12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/corr/abs-1204-4805,
author = {Janna Hastings and
Colin R. Batchelor and
Fabian Neuhaus and
Christoph Steinbeck},
title = {What's in an 'is about' link? Chemical diagrams and the Information
Artifact Ontology},
journal = {CoRR},
volume = {abs/1204.4805},
year = {2012},
url = {http://arxiv.org/abs/1204.4805},
eprinttype = {arXiv},
eprint = {1204.4805},
timestamp = {Mon, 13 Aug 2018 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/corr/abs-1204-4805.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HastingsAEHS11,
author = {Janna Hastings and
Nico Adams and
Marcus Ennis and
Duncan Hull and
Christoph Steinbeck},
title = {Chemical ontologies: what are they, what are they for and what are
the challenges},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {4},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O4},
doi = {10.1186/1758-2946-3-S1-O4},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/HastingsAEHS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/TruszkowskiNZWS11,
author = {Andreas Truszkowski and
Stefan Neumann and
Achim Zielesny and
Egon L. Willighagen and
Christoph Steinbeck},
title = {CDK-Taverna 2.0: migration and enhancements of an open-source pipelining
solution},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {5},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P5},
doi = {10.1186/1758-2946-3-S1-P5},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/TruszkowskiNZWS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SteinbeckKJM11,
author = {Christoph Steinbeck and
Stefan Kuhn and
Kalai Vanii Jayaseelan and
Pablo A. Moreno},
title = {Computational metabolomics - a field at the boundaries of cheminformatics
and bioinformatics},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {6},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O6},
doi = {10.1186/1758-2946-3-S1-O6},
timestamp = {Wed, 24 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SteinbeckKJM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MorenoJS11,
author = {Pablo A. Moreno and
Kalai Vanii Jayaseelan and
Christoph Steinbeck},
title = {Towards automated metabolome assembly: application of text mining
to correlate small molecules, targets and tissues},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {19},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P19},
doi = {10.1186/1758-2946-3-S1-P19},
timestamp = {Wed, 24 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MorenoJS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/OBoyleGWAABFHHHJJLLLLPPSSTTM11,
author = {Noel M. O'Boyle and
Rajarshi Guha and
Egon L. Willighagen and
Sam E. Adams and
Jonathan Alvarsson and
Jean{-}Claude Bradley and
Igor V. Filippov and
Robert M. Hanson and
Marcus D. Hanwell and
Geoffrey R. Hutchison and
Craig A. James and
Nina Jeliazkova and
Andrew S. I. D. Lang and
Karol M. Langner and
David C. Lonie and
Daniel M. Lowe and
J{\'{e}}r{\^{o}}me Pansanel and
Dmitry Pavlov and
Ola Spjuth and
Christoph Steinbeck and
Adam L. Tenderholt and
Kevin J. Theisen and
Peter Murray{-}Rust},
title = {Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk
five years on},
journal = {J. Cheminformatics},
volume = {3},
pages = {37},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-37},
doi = {10.1186/1758-2946-3-37},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/OBoyleGWAABFHHHJJLLLLPPSSTTM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/TruszkowskiJNWZS11,
author = {Andreas Truszkowski and
Kalai Vanii Jayaseelan and
Stefan Neumann and
Egon L. Willighagen and
Achim Zielesny and
Christoph Steinbeck},
title = {New developments on the cheminformatics open workflow environment
CDK-Taverna},
journal = {J. Cheminformatics},
volume = {3},
pages = {54},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-54},
doi = {10.1186/1758-2946-3-54},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/TruszkowskiJNWZS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/icbo/HastingsBNS11,
author = {Janna Hastings and
Colin R. Batchelor and
Fabian Neuhaus and
Christoph Steinbeck},
editor = {Olivier Bodenreider and
Maryann E. Martone and
Alan Ruttenberg},
title = {What's in an 'is about' Link? Chemical Diagrams and the Information
Artifact Ontology},
booktitle = {Proceedings of the 2nd International Conference on Biomedical Ontology,
Buffalo, NY, USA, July 26-30, 2011},
series = {{CEUR} Workshop Proceedings},
volume = {833},
publisher = {CEUR-WS.org},
year = {2011},
url = {https://ceur-ws.org/Vol-833/paper26.pdf},
timestamp = {Fri, 10 Mar 2023 16:22:24 +0100},
biburl = {https://dblp.org/rec/conf/icbo/HastingsBNS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/icbo/HastingsMDEHJOTS11,
author = {Janna Hastings and
Paula de Matos and
Adriano Dekker and
Marcus Ennis and
Kenneth Haug and
Zara Josephs and
Gareth I. Owen and
Steve Turner and
Christoph Steinbeck},
editor = {Olivier Bodenreider and
Maryann E. Martone and
Alan Ruttenberg},
title = {Recent Developments in the ChEBI Ontology},
booktitle = {Proceedings of the 2nd International Conference on Biomedical Ontology,
Buffalo, NY, USA, July 26-30, 2011},
series = {{CEUR} Workshop Proceedings},
volume = {833},
publisher = {CEUR-WS.org},
year = {2011},
url = {https://ceur-ws.org/Vol-833/paper38.pdf},
timestamp = {Fri, 10 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/icbo/HastingsMDEHJOTS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/icbo/YanHKSSR11,
author = {Ying Yan and
Janna Hastings and
Jee{-}Hyub Kim and
Stefan Schulz and
Christoph Steinbeck and
Dietrich Rebholz{-}Schuhmann},
editor = {Olivier Bodenreider and
Maryann E. Martone and
Alan Ruttenberg},
title = {Use of Multiple Ontologies to Characterize the Bioactivity of Small
Molecules},
booktitle = {Proceedings of the 2nd International Conference on Biomedical Ontology,
Buffalo, NY, USA, July 26-30, 2011},
series = {{CEUR} Workshop Proceedings},
volume = {833},
publisher = {CEUR-WS.org},
year = {2011},
url = {https://ceur-ws.org/Vol-833/paper68.pdf},
timestamp = {Fri, 10 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/icbo/YanHKSSR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/owled/HastingsJSS11,
author = {Janna Hastings and
Ludger Jansen and
Christoph Steinbeck and
Stefan Schulz},
editor = {Michel Dumontier and
M{\'{e}}lanie Courtot},
title = {Modelling Threshold Phenomena in {OWL:} Metabolite Concentrations
as Evidence For Disorders},
booktitle = {Proceedings of the 8th International Workshop on {OWL:} Experiences
and Directions {(OWLED} 2011), San Francisco, California, USA, June
5-6, 2011},
series = {{CEUR} Workshop Proceedings},
volume = {796},
publisher = {CEUR-WS.org},
year = {2011},
url = {https://ceur-ws.org/Vol-796/owled2011\_submission\_6.pdf},
timestamp = {Fri, 10 Mar 2023 16:23:02 +0100},
biburl = {https://dblp.org/rec/conf/owled/HastingsJSS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/womo/HastingsBSS11,
author = {Janna Hastings and
Colin R. Batchelor and
Christoph Steinbeck and
Stefan Schulz},
editor = {Oliver Kutz and
Thomas Schneider},
title = {Modularization Requirements in Bio-Ontologies: {A} Case Study of ChEbi},
booktitle = {Modular Ontologies - Proceedings of the Fifth International Workshop,
WoMO 2011, Ljubljana, Slovenia, August 2011},
series = {Frontiers in Artificial Intelligence and Applications},
volume = {230},
pages = {63--70},
publisher = {{IOS} Press},
year = {2011},
url = {https://doi.org/10.3233/978-1-60750-799-4-63},
doi = {10.3233/978-1-60750-799-4-63},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/womo/HastingsBSS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/KuhnWZS10,
author = {Thomas Kuhn and
Egon L. Willighagen and
Achim Zielesny and
Christoph Steinbeck},
title = {CDK-Taverna: an open workflow environment for cheminformatics},
journal = {{BMC} Bioinform.},
volume = {11},
pages = {159},
year = {2010},
url = {https://doi.org/10.1186/1471-2105-11-159},
doi = {10.1186/1471-2105-11-159},
timestamp = {Sun, 15 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bmcbi/KuhnWZS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MatosDEHHTS10,
author = {Paula de Matos and
Adriano Dekker and
Marcus Ennis and
Janna Hastings and
Kenneth Haug and
Steve Turner and
Christoph Steinbeck},
title = {ChEBI: a chemistry ontology and database},
journal = {J. Cheminformatics},
volume = {2},
number = {{S-1}},
pages = {6},
year = {2010},
url = {https://doi.org/10.1186/1758-2946-2-S1-P6},
doi = {10.1186/1758-2946-2-S1-P6},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/MatosDEHHTS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KuhnNSWZ10,
author = {Hubert Kuhn and
Stefan Neumann and
Christoph Steinbeck and
Carsten Wittekindt and
Achim Zielesny},
title = {Molecular fragments chemoinformatics},
journal = {J. Cheminformatics},
volume = {2},
number = {{S-1}},
pages = {14},
year = {2010},
url = {https://doi.org/10.1186/1758-2946-2-S1-P14},
doi = {10.1186/1758-2946-2-S1-P14},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KuhnNSWZ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RijnbeekS10,
author = {Mark Rijnbeek and
Christoph Steinbeck},
title = {OrChem: an open source chemistry search engine for Oracle},
journal = {J. Cheminformatics},
volume = {2},
number = {{S-1}},
pages = {28},
year = {2010},
url = {https://doi.org/10.1186/1758-2946-2-S1-P28},
doi = {10.1186/1758-2946-2-S1-P28},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/RijnbeekS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KuhnS10,
author = {Stefan Kuhn and
Christoph Steinbeck},
title = {Progress on an open source computer-assisted structure elucidation
suite {(SENECA)}},
journal = {J. Cheminformatics},
volume = {2},
number = {{S-1}},
pages = {34},
year = {2010},
url = {https://doi.org/10.1186/1758-2946-2-S1-P34},
doi = {10.1186/1758-2946-2-S1-P34},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KuhnS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/nar/MatosADEHHSTS10,
author = {Paula de Matos and
Rafael Alc{\'{a}}ntara and
Adriano Dekker and
Marcus Ennis and
Janna Hastings and
Kenneth Haug and
Inmaculada Spiteri and
Steve Turner and
Christoph Steinbeck},
title = {Chemical Entities of Biological Interest: an update},
journal = {Nucleic Acids Res.},
volume = {38},
number = {Database-Issue},
pages = {249--254},
year = {2010},
url = {https://doi.org/10.1093/nar/gkp886},
doi = {10.1093/NAR/GKP886},
timestamp = {Sun, 17 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/nar/MatosADEHHSTS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/fois/HastingsBSS10,
author = {Janna Hastings and
Colin R. Batchelor and
Christoph Steinbeck and
Stefan Schulz},
editor = {Antony Galton and
Riichiro Mizoguchi},
title = {What are chemical structures and their relations?},
booktitle = {Formal Ontology in Information Systems, Proceedings of the Sixth International
Conference, {FOIS} 2010, Toronto, Canada, May 11-14, 2010},
series = {Frontiers in Artificial Intelligence and Applications},
volume = {209},
pages = {257--270},
publisher = {{IOS} Press},
year = {2010},
url = {https://doi.org/10.3233/978-1-60750-535-8-257},
doi = {10.3233/978-1-60750-535-8-257},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/fois/HastingsBSS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/fois/BatchelorHS10,
author = {Colin R. Batchelor and
Janna Hastings and
Christoph Steinbeck},
editor = {Antony Galton and
Riichiro Mizoguchi},
title = {Ontological dependence, dispositions and institutional reality in
chemistry},
booktitle = {Formal Ontology in Information Systems, Proceedings of the Sixth International
Conference, {FOIS} 2010, Toronto, Canada, May 11-14, 2010},
series = {Frontiers in Artificial Intelligence and Applications},
volume = {209},
pages = {271--284},
publisher = {{IOS} Press},
year = {2010},
url = {https://doi.org/10.3233/978-1-60750-535-8-271},
doi = {10.3233/978-1-60750-535-8-271},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/fois/BatchelorHS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/owled/HastingsDHHSSSHB10,
author = {Janna Hastings and
Michel Dumontier and
Duncan Hull and
Matthew Horridge and
Christoph Steinbeck and
Robert Stevens and
Ulrike Sattler and
Tertia H{\"{o}}rne and
Katarina Britz},
editor = {Evren Sirin and
Kendall Clark},
title = {Representing Chemicals Using OWL, Description Graphs and Rules},
booktitle = {Proceedings of the 7th International Workshop on {OWL:} Experiences
and Directions {(OWLED} 2010), San Francisco, California, USA, June
21-22, 2010},
series = {{CEUR} Workshop Proceedings},
volume = {614},
publisher = {CEUR-WS.org},
year = {2010},
url = {https://ceur-ws.org/Vol-614/owled2010\_submission\_13.pdf},
timestamp = {Fri, 10 Mar 2023 16:23:02 +0100},
biburl = {https://dblp.org/rec/conf/owled/HastingsDHHSSSHB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/SpjuthABEKMTWWSW09,
author = {Ola Spjuth and
Jonathan Alvarsson and
Arvid Berg and
Martin Eklund and
Stefan Kuhn and
Carl M{\"{a}}sak and
Gilleain M. Torrance and
Johannes Wagener and
Egon L. Willighagen and
Christoph Steinbeck and
Jarl E. S. Wikberg},
title = {Bioclipse 2: {A} scriptable integration platform for the life sciences},
journal = {{BMC} Bioinform.},
volume = {10},
pages = {397},
year = {2009},
url = {https://doi.org/10.1186/1471-2105-10-397},
doi = {10.1186/1471-2105-10-397},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bmcbi/SpjuthABEKMTWWSW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RijnbeekS09,
author = {Mark Rijnbeek and
Christoph Steinbeck},
title = {OrChem - An open source chemistry search engine for Oracle\({}^{\mbox{{\textregistered}}}\)},
journal = {J. Cheminformatics},
volume = {1},
pages = {17},
year = {2009},
url = {https://doi.org/10.1186/1758-2946-1-17},
doi = {10.1186/1758-2946-1-17},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/RijnbeekS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/swat4ls/AdamsMDEHHHJMTS09,
author = {Nico Adams and
Paula de Matos and
Adriano Dekker and
Marcus Ennis and
Janna Hastings and
Kenneth Haug and
Duncan Hull and
Zara Josephs and
Pablo A. Moreno and
Steve Turner and
Christoph Steinbeck},
editor = {M. Scott Marshall and
Albert Burger and
Paolo Romano and
Adrian Paschke and
Andrea Splendiani},
title = {Semantic access to chemistry data with the ChEBI ontology and web
services},
booktitle = {Proceedings of the Workshop on Semantic Web Applications and Tools
for Life Sciences, Amsterdam, The Netherlands, November 20, 2009},
series = {{CEUR} Workshop Proceedings},
volume = {559},
publisher = {CEUR-WS.org},
year = {2009},
url = {https://ceur-ws.org/Vol-559/Poster1.pdf},
timestamp = {Wed, 24 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/conf/swat4ls/AdamsMDEHHHJMTS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/KuhnENS08,
author = {Stefan Kuhn and
Bj{\"{o}}rn Egert and
Steffen Neumann and
Christoph Steinbeck},
title = {Building blocks for automated elucidation of metabolites: Machine
learning methods for {NMR} prediction},
journal = {{BMC} Bioinform.},
volume = {9},
year = {2008},
url = {https://doi.org/10.1186/1471-2105-9-400},
doi = {10.1186/1471-2105-9-400},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bmcbi/KuhnENS08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BlinovSECKSLW08,
author = {K. A. Blinov and
Y. D. Smurnyy and
M. E. Elyashberg and
T. S. Churanova and
M. Kvasha and
Christoph Steinbeck and
B. A. Lefebvre and
A. J. Williams},
title = {Performance Validation of Neural Network Based \({}^{\mbox{13}}\)C
{NMR} Prediction Using a Publicly Available Data Source},
journal = {J. Chem. Inf. Model.},
volume = {48},
number = {3},
pages = {550--555},
year = {2008},
url = {https://doi.org/10.1021/ci700363r},
doi = {10.1021/CI700363R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BlinovSECKSLW08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/swat4ls/HastingsDMES08,
author = {Janna Hastings and
Kirill Degtyarenko and
Paula de Matos and
Marcus Ennis and
Christoph Steinbeck},
editor = {Albert Burger and
Adrian Paschke and
Paolo Romano and
Andrea Splendiani},
title = {The ChEBI Ontology: An Ontology for Chemistry within a Biological
Context},
booktitle = {Proceedings of the Workshop on Semantic Web Applications and Tools
for Life Sciences {(} {SWAT4LS} {)} Edinburgh, United Kingdom, November
28, 2008},
series = {{CEUR} Workshop Proceedings},
volume = {435},
publisher = {CEUR-WS.org},
year = {2008},
url = {https://ceur-ws.org/Vol-435/poster04.pdf},
timestamp = {Fri, 10 Mar 2023 16:23:02 +0100},
biburl = {https://dblp.org/rec/conf/swat4ls/HastingsDMES08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/SpjuthHWKEWMSW07,
author = {Ola Spjuth and
Tobias Helmus and
Egon L. Willighagen and
Stefan Kuhn and
Martin Eklund and
Johannes Wagener and
Peter Murray{-}Rust and
Christoph Steinbeck and
Jarl E. S. Wikberg},
title = {Bioclipse: an open source workbench for chemo- and bioinformatics},
journal = {{BMC} Bioinform.},
volume = {8},
year = {2007},
url = {https://doi.org/10.1186/1471-2105-8-59},
doi = {10.1186/1471-2105-8-59},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bmcbi/SpjuthHWKEWMSW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/bmcbi/WillighagenOGJGSW07,
author = {Egon L. Willighagen and
Noel M. O'Boyle and
Harini Gopalakrishnan and
Dazhi Jiao and
Rajarshi Guha and
Christoph Steinbeck and
David J. Wild},
title = {Userscripts for the Life Sciences},
journal = {{BMC} Bioinform.},
volume = {8},
year = {2007},
url = {https://doi.org/10.1186/1471-2105-8-487},
doi = {10.1186/1471-2105-8-487},
timestamp = {Sun, 15 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/bmcbi/WillighagenOGJGSW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KuhnHLMRSW07,
author = {Stefan Kuhn and
Tobias Helmus and
Robert J. Lancashire and
Peter Murray{-}Rust and
Henry S. Rzepa and
Christoph Steinbeck and
Egon L. Willighagen},
title = {Chemical Markup, XML, and the World Wide Web, 7. CMLSpect, an {XML}
Vocabulary for Spectral Data},
journal = {J. Chem. Inf. Model.},
volume = {47},
number = {6},
pages = {2015--2034},
year = {2007},
url = {https://doi.org/10.1021/ci600531a},
doi = {10.1021/CI600531A},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KuhnHLMRSW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuhaHHMRSWW06,
author = {Rajarshi Guha and
Michael T. Howard and
Geoffrey R. Hutchison and
Peter Murray{-}Rust and
Henry S. Rzepa and
Christoph Steinbeck and
J{\"{o}}rg K. Wegner and
Egon L. Willighagen},
title = {The Blue Obelisk-Interoperability in Chemical Informatics},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {3},
pages = {991--998},
year = {2006},
url = {https://doi.org/10.1021/ci050400b},
doi = {10.1021/CI050400B},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuhaHHMRSWW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HanS04,
author = {Yongquan Han and
Christoph Steinbeck},
title = {Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure
Elucidation},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {489--498},
year = {2004},
url = {https://doi.org/10.1021/ci034132y},
doi = {10.1021/CI034132Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HanS04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SteinbeckHKHLW03,
author = {Christoph Steinbeck and
Yongquan Han and
Stefan Kuhn and
Oliver Horlacher and
Edgar Luttmann and
Egon L. Willighagen},
title = {The Chemistry Development Kit {(CDK):} An Open-Source Java Library
for Chemo- and Bioinformatics},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {43},
number = {2},
pages = {493--500},
year = {2003},
url = {https://doi.org/10.1021/ci025584y},
doi = {10.1021/CI025584Y},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SteinbeckHKHLW03.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SteinbeckKK03,
author = {Christoph Steinbeck and
Stefan Krause and
Stefan Kuhn},
title = {NMRShiftDB-Constructing a Free Chemical Information System with Open-Source
Components},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {43},
number = {6},
pages = {1733--1739},
year = {2003},
url = {https://doi.org/10.1021/ci0341363},
doi = {10.1021/CI0341363},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SteinbeckKK03.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Steinbeck01,
author = {Christoph Steinbeck},
title = {{SENECA:} {A} Platform-Independent, Distributed, and Parallel System
for Computer-Assisted Structure Elucidation in Organic Chemistry},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {6},
pages = {1500--1507},
year = {2001},
url = {https://doi.org/10.1021/ci000407n},
doi = {10.1021/CI000407N},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Steinbeck01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SteinbeckBR97,
author = {Christoph Steinbeck and
Kurt Berlin and
Clemens Richert},
title = {{MASP-A} Program Predicting Mass Spectra of Combinatorial Libraries},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {37},
number = {3},
pages = {449--457},
year = {1997},
url = {https://doi.org/10.1021/ci960160n},
doi = {10.1021/CI960160N},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SteinbeckBR97.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@phdthesis{DBLP:phd/dnb/Steinbeck95,
author = {Christoph Steinbeck},
title = {LUCY, ein Programm zur Konstitutionsbestimmung aus Korrelations-NMR-Experimenten
sowie Beispiele zur Identifizierung von Naturstoffen durch NMR-Spektroskopie},
school = {University of Bonn, Germany},
year = {1995},
url = {https://d-nb.info/948048905},
timestamp = {Sat, 17 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/phd/dnb/Steinbeck95.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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