For the normative version of our publication list see Christoph Steinbeck‘s ORCID profile.

144 entries « 1 of 3 »

2021

Yirik, Mehmet Aziz; Sorokina, Maria; Steinbeck, Christoph

MAYGEN - an Open-Source Chemical Structure Generator for Constitutional Isomers Based on the Orderly Generation Principle Journal Article

In: 2021.

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Schaub, Jonas; Zielesny, Achim; Steinbeck, Christoph; Sorokina, Maria

Description and Analysis of Glycosidic Residues in the Largest Open Natural Products Database Journal Article

In: Biomolecules, 11 (4), pp. 486, 2021.

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Steinbeck, Christoph; Sorokina, Maria; Merseburger, Peter; Rajan, Kohulan; Yirik, Mehmet Aziz; Steinbeck, Christoph

COCONUT online: Collection of Open Natural Products database Journal Article

In: Journal of Cheminformatics, 2021.

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Steinbeck, Christoph; Rajan, Kohulan; Brinkhaus, Henning Otto; Sorokina, Maria; Zielesny, Achim; Steinbeck, Christoph

DECIMER-Segmentation: Automated extraction of chemical structure depictions from scientific literature Journal Article

In: Journal of Cheminformatics, 2021.

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Steinbeck, Christoph; Rajan, Kohulan; Zielesny, Achim; Steinbeck, Christoph

STOUT: SMILES to IUPAC names using neural machine translation Journal Article

In: Journal of Cheminformatics, 2021.

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Steinbeck, Christoph; Rajan, Kohulan; Zielesny, Achim; Steinbeck, Christoph

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers Miscellaneous

2021.

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K, Rajan; JM, Hein; C, Steinbeck; A, Zielesny

Molecule Set Comparator (MSC): a CDK-based open rich-client tool for molecule set similarity evaluations. Journal Article

In: Journal of cheminformatics, 2021.

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Steinbeck, Christoph; Yirik, Mehmet Aziz; Mietchen, Daniel; Steinbeck, Christoph

Chemical graph generators Journal Article

In: PLOS Computational Biology, 2021.

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2020

Rajan, Kohulan; Zielesny, Achim; Steinbeck, Christoph

DECIMER: towards deep learning for chemical image recognition Journal Article

In: Journal of Cheminformatics, 12 (1), 2020.

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Steinbeck, Christoph; Koepler, Oliver; Bach, Felix; Herres-Pawlis, Sonja; Jung, Nicole; Liermann, Johannes; Neumann, Steffen; Razum, Matthias; Baldauf, Carsten; Biedermann, Frank; Bocklitz, Thomas; Boehm, Franziska; Broda, Frank; Czodrowski, Paul; Engel, Thomas; Hicks, Martin; Kast, Stefan; Kettner, Carsten; Koch, Wolfram; Lanza, Giacomo; Link, Andreas; Mata, Ricardo; Nagel, Wolfgang; Porzel, Andrea; Schlörer, Nils; Schulze, Tobias; Weinig, Hans-Georg; Wenzel, Wolfgang; Wessjohann, Ludger; Wulle, Stefan

NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany Journal Article

In: Research Ideas and Outcomes, 6 , pp. e55852, 2020.

Abstract | Links | BibTeX

Sorokina, Maria; Steinbeck, Christoph

Review on natural products databases: where to find data in 2020 Journal Article

In: Journal of Cheminformatics, 12 (1), 2020.

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Steinbeck, Christoph; Trevorrow, Paul

Meet the Editors-in-Chief Journal Article

In: Analytical Science Advances, 2020.

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Sorokina, Maria; Steinbeck, Christoph

Review on natural products databases: where to find data in 2020 Journal Article

In: Journal of cheminformatics, 12 (1), pp. 1–51, 2020.

Abstract | Links | BibTeX

H, Guo; JW, Schwitalla; R, Benndorf; M, Baunach; C, Steinbeck; H, Görls; de ZW, Beer; L, Regestein; C, Beemelmanns

Gene Cluster Activation in a Bacterial Symbiont Leads to Halogenated Angucyclic Maduralactomycins and Spirocyclic Actinospirols. Journal Article

In: Organic letters, 2020.

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Steinbeck, Christoph; Rajan, Kohulan; Brinkhaus, Henning Otto; Zielesny, Achim; Steinbeck, Christoph

A review of optical chemical structure recognition tools Journal Article

In: Journal of Cheminformatics, 2020.

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Steinbeck, Christoph; Rajan, Kohulan; Zielesny, Achim; Steinbeck, Christoph

STOUT: SMILES to IUPAC Names Using Neural Machine Translation Miscellaneous

2020.

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Steinbeck, Christoph; Rajan, Kohulan; Brinkhaus, Henning Otto; Zielesny, Achim; Steinbeck, Christoph

A review of optical chemical structure recognition tools Journal Article

In: Journal of Cheminformatics, 2020.

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Steinbeck, Christoph; Rajan, Kohulan; Brinkhaus, Henning Otto; Zielesny, Achim; Steinbeck, Christoph

A review of optical chemical structure recognition tools Journal Article

In: Journal of Cheminformatics, 2020.

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H, Ashrafian; V, Sounderajah; R, Glen; T, Ebbels; BJ, Blaise; D, Kalra; K, Kultima; O, Spjuth; L, Tenori; R, Salek; N, Kale; K, Haug; D, Schober; P, Rocca-Serra; M, Cascante

Metabolomics - the stethoscope for the 21st century. Journal Article

In: Medical principles and practice : international journal of the Kuwait University, Health Science Centre, 2020.

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2019

Helfrich, Eric J N; Ueoka, Reiko; Dolev, Alon; Rust, Michael; Meoded, Roy A; Bhushan, Agneya; Califano, Gianmaria; Costa, Rodrigo; Gugger, Muriel; Steinbeck, Christoph; Moreno, Pablo; Piel, Jörn

Automated structure prediction of trans-acyltransferase polyketide synthase products Journal Article

In: Nature Chemical Biology, 2019.

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Khoonsari, P Emami; Moreno, P; Bergmann, S; Burman, J; Capuccini, M; Carone, M; Cascante, M; de Atauri, P; Foguet, C; Gonzalez-Beltran, A; Hankemeier, T; Haug, K; He, S; Herman, S; Johnson, D; Larsson, A; Kale, N; Peters, K; Neumann, S; Rocca-Serra, P; Pireddu, L; Rueedi, R; Roger, P; Sadawi, N; Ruttkies, C; Sansone, SA; Salek, RM; Selivanov, V; Schober, D; Thévenot, EA; van Vliet, M; Zanetti, G; Steinbeck, C; Kultima, K; Spjuth, O

Interoperable and scalable data analysis with microservices: Applications in Metabolomics. Journal Article

In: 2019.

Abstract | Links | BibTeX

Fritsch, Sebastian; Neumann, Stefan; Schaub, Jonas; Steinbeck, Christoph; Zielesny, Achim

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK) Journal Article

In: Journal of cheminformatics, 11 (1), pp. 37, 2019.

Abstract | Links | BibTeX

Steinbeck, Christoph; Sorokina, Maria; Steinbeck, Christoph

NaPLeS: a natural products likeness scorer—web application and database Journal Article

In: Journal of Cheminformatics, 2019.

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S, Herres-Pawlis; O, Koepler; C, Steinbeck

NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry. Journal Article

In: Angewandte Chemie (International ed. in English), 2019.

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2018

Pupier, Marion; Nuzillard, Jean Marc; Wist, Julien; Schlörer, Nils E; Kuhn, Stefan; Erdelyi, Mate; Steinbeck, Christoph; Williams, Antony J; Butts, Craig; Claridge, Tim D W; Mikhova, Bozhana; Robien, Wolfgang; Dashti, Hesam; Eghbalnia, Hamid R; Far`es, Christophe; Adam, Christian; Pavel, Kessler; Moriaud, Fabrice; Elyashberg, Mikhail; Argyropoulos, Dimitris; Pérez, Manuel; Giraudeau, Patrick; Gil, Roberto R; Trevorrow, Paul; Jeannerat, Damien

NMReDATA, a standard to report the NMR assignment and parameters of organic compounds Journal Article

In: Magnetic Resonance in Chemistry, 2018.

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Ritter, Marcel; Neupane, Sandesh; Seidel, Raphael A; Steinbeck, Christoph; Pohnert, Georg

In vivo and in vitro identification of Z-BOX C – a new bilirubin oxidation end product Journal Article

In: Organic & Biomolecular Chemistry, 6 , pp. 967, 2018.

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Peters, Kristian; Worrich, Anja; Weinhold, Alexander; Alka, Oliver; Balcke, Gerd; Birkemeyer, Claudia; Bruelheide, Helge; Calf, Onno; Dietz, Sophie; Dührkop, Kai; Gaquerel, Emmanuel; Heinig, Uwe; Kücklich, Marlen; Macel, Mirka; Müller, Caroline; Poeschl, Yvonne; Pohnert, Georg; Ristok, Christian; Rodr'iguez, Victor; Ruttkies, Christoph; Schuman, Meredith; Schweiger, Rabea; Shahaf, Nir; Steinbeck, Christoph; Tortosa, Maria; Treutler, Hendrik; Ueberschaar, Nico; Velasco, Pablo; Weiß, Brigitte; Widdig, Anja; Neumann, Steffen; Dam, Nicole

Current Challenges in Plant Eco-Metabolomics Journal Article

In: International Journal of Molecular Sciences, 19 (5), pp. 1385, 2018.

Abstract | Links | BibTeX

Guo, Huijuan; Benndorf, Rene; König, Stefanie; Leichnitz, Daniel; Weigel, Christiane; Peschel, Gundela; Berthel, Patrick; Kaiser, Marcel; Steinbeck, Christoph; Werz, Oliver; Poulsen, Michael; Beemelmanns, Christine

Expanding the Rubterolone Family - Intrinsic Reactivity and Directed Diversification of PKS-derived Pyrans Journal Article

In: Chemistry – A European Journal, 2018.

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McAlpine, James B; Chen, Shao-Nong; Kutateladze, Andrei; MacMillan, John B; Appendino, Giovanni; Barison, Andersson; Beniddir, Mehdi A; Biavatti, Maique W; Bluml, Stefan; Boufridi, Asmaa; Butler, Mark S; Capon, Robert J; Choi, Young H; Coppage, David; Crews, Phillip; Crimmins, Michael T; Csete, Marie; Dewapriya, Pradeep; Egan, Joseph M; Garson, Mary J; Genta-Jouve, Grégory; Gerwick, William H; Gross, Harald; Harper, Mary Kay; Hermanto, Precilia; Hook, James M; Hunter, Luke; Jeannerat, Damien; Ji, Nai-Yun; Johnson, Tyler A; Kingston, David G I; Koshino, Hiroyuki; Lee, Hsiau-Wei; Lewin, Guy; Li, Jie; Linington, Roger G; Liu, Miaomiao; McPhail, Kerry L; Molinski, Tadeusz F; Moore, Bradley S; Nam, Joo-Won; Neupane, Ram P; Niemitz, Matthias; Nuzillard, Jean Marc; Oberlies, Nicholas H; Ocampos, Fernanda M M; Pan, Guohui; Quinn, Ronald J; Reddy, Sai D; Renault, Jean-Hugues; Rivera-Chávez, José; Robien, Wolfgang; Saunders, Carla M; Schmidt, Thomas J; Seger, Christoph; Shen, Ben; Steinbeck, Christoph; Stuppner, Hermann; Sturm, Sonja; Taglialatela-Scafati, Orazio; Tantillo, Dean J; Verpoorte, Robert; Wang, Bin-Gui; Williams, Craig M; Williams, Philip G; Wist, Julien; Yue, Jian-Min; Zhang, Chen; Xu, Zhengren; Simmler, Charlotte; Lankin, David C; Bisson, Jonathan; Pauli, Guido F

The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research Journal Article

In: Natural Product Reports, 33 , pp. 1028, 2018.

Abstract | Links | BibTeX

Peters, Kristian; Bradbury, James; Bergmann, Sven; Capuccini, Marco; Cascante, Marta; de Atauri, Pedro; Ebbels, Tim; Foguet, Carles; Glen, Robert; González-Beltrán, Alejandra; Handakas, Evangelos; Hankemeier, Thomas; Herman, Stephanie; Haug, Kenneth; Holub, Petr; Izzo, Massimiliano; Jacob, Daniel; Johnson, David; Jourdan, Fabien; Kale, Namrata; Karaman, Ibrahim; Khalili, Bita; Khoonsari, Payam Emami; Kultima, Kim; Lampa, Samuel; Larsson, Anders; Moreno, Pablo; Neumann, Steffen; Novella, Jon Ander; O'Donovan, Claire; Pearce, Jake TM; Peluso, Alina; Pireddu, Luca; Piras, Marco Enrico; Reed, Michelle AC; Rocca-Serra, Philippe; Roger, Pierrick; Rosato, Antonio; Rueedi, Rico; Ruttkies, Christoph; Sadawi, Noureddin; Salek, Reza; Sansone, Susanna-Assunta; Selivanov, Vitaly; Spjuth, Ola; Schober, Daniel; Thévenot, Etienne A; Tomasoni, Mattia; van Rijswijk, Merlijn; van Vliet, Michael; Viant, Mark; Weber, Ralf; Zanetti, Gianluigi; Steinbeck, Christoph

PhenoMeNal: Processing and analysis of Metabolomics data in the Cloud Journal Article

In: bioRxiv, pp. 409151, 2018.

Abstract | Links | BibTeX

K, Peters; J, Bradbury; S, Bergmann; M, Capuccini; M, Cascante; de P, Atauri; TMD, Ebbels; C, Foguet; R, Glen; A, Gonzalez-Beltran; UL, Günther; E, Handakas; C, Steinbeck

PhenoMeNal: Processing and analysis of Metabolomics data in the Cloud. Journal Article

In: GigaScience, 2018.

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2017

Spicer, Rachel A; Salek, Reza; Steinbeck, Christoph

A decade after the metabolomics standards initiative it's time for a revision Journal Article

In: Scientific Data, 4 , pp. sdata2017138, 2017.

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van Rijswijk, Merlijn; Beirnaert, Charlie; Caron, Christophe; Cascante, Marta; Dominguez, Victoria; Dunn, Warwick B; Ebbels, Timothy M D; Giacomoni, Franck; González-Beltrán, Alejandra; Hankemeier, Thomas; Haug, Kenneth; Izquierdo-Garcia, Jose L; Jiménez, Rafael C; Jourdan, Fabien; Kale, Namrata; Klapa, Maria I; Kohlbacher, Oliver; Koort, Kairi; Kultima, Kim; Corguillé, Gildas Le; Moschonas, Nicholas K; Neumann, Steffen; O'Donovan, Claire; Reczko, Martin; Rocca-Serra, Philippe; Rosato, Antonio; Salek, Reza M; Sansone, Susanna-Assunta; Satagopam, Venkata; Schober, Daniel; Shimmo, Ruth; Spicer, Rachel A; Spjuth, Ola; Thévenot, Etienne A; Viant, Mark R; Weber, Ralf J M; Willighagen, Egon L; Zanetti, Gianluigi; Steinbeck, Christoph

The future of metabolomics in ELIXIR Journal Article

In: F1000Research, 6 , pp. 1649, 2017.

Abstract | Links | BibTeX

Spicer, Rachel; Salek, Reza M; Moreno, Pablo; Cañueto, Daniel; Steinbeck, Christoph

Navigating freely-available software tools for metabolomics analysis Journal Article

In: Metabolomics, 13 (9), pp. 106, 2017.

Abstract | Links | BibTeX

Pèrez-Riverol, Yasset; Bai, Mingze; da Veiga Leprevost, Felipe; Squizzato, Silvano; Park, Young Mi; Haug, Kenneth; Carroll, Adam J; Spalding, Dylan; Paschall, Justin; Wang, Mingxun; Del-Toro, Noemi; Ternent, Tobias; Zhang, Peng; Buso, Nicola; Bandeira, Nuno; Deutsch, Eric W; Campbell, David S; Beavis, Ronald C; Salek, Reza M; Sarkans, Ugis; Petryszak, Robert; Keays, Maria; Fahy, Eoin; Sud, Manish; Subramaniam, Shankar; Barbera, Ariana; Jim'enez, Rafael C; Nesvizhskii, Alexey I; Sansone, Susanna-Assunta; Steinbeck, Christoph; Lopez, Rodrigo; Vizca'ino, Juan A; Ping, Peipei; Hermjakob, Henning

Discovering and linking public omics data sets using the Omics Discovery Index Journal Article

In: Nature Biotechnology, 35 (5), pp. 406–409, 2017.

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Haug, Kenneth; Salek, Reza M; Steinbeck, Christoph

Global open data management in metabolomics. Journal Article

In: Current Opinion in Chemical Biology, 36 , pp. 58–63, 2017.

Abstract | Links | BibTeX

Larralde, Martin; Lawson, Thomas N; Weber, Ralf J M; Moreno, Pablo; Haug, Kenneth; Rocca-Serra, Philippe; Viant, Mark R; Steinbeck, Christoph; Salek, Reza M

mzML2ISA & nmrML2ISA: generating enriched ISA-Tab metadata files from metabolomics XML data. Journal Article

In: Bioinformatics, 2017.

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Willighagen, Egon L; Mayfield, John W; Alvarsson, Jonathan; Berg, Arvid; Carlsson, Lars; Jeliazkova, Nina; Kuhn, Stefan; Pluskal, Tomás; Rojas-Chertó, Miquel; Spjuth, Ola; Torrance, Gilleain; Evelo, Chris T; Guha, Rajarshi; Steinbeck, Christoph

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching Journal Article

In: Journal of cheminformatics, 9 (1), pp. 33, 2017.

Abstract | Links | BibTeX

Hastings, Janna; Steinbeck, Christoph

Ontologies in Chemoinformatics Incollection

In: Handbook of Computational Chemistry, pp. 2163–2181, Springer International Publishing, Cham, 2017, ISBN: 978-3-319-27281-8.

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Weber, Ralf J M; Lawson, Thomas N; Salek, Reza M; Ebbels, Timothy M D; Glen, Robert C; Goodacre, Royston; Griffin, Julian L; Haug, Kenneth; Koulman, Albert; Moreno, Pablo; Ralser, Markus; Steinbeck, Christoph; Dunn, Warwick B; Viant, Mark R

Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy. Journal Article

In: Metabolomics, 13 (2), pp. 12, 2017.

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Salek, Reza M; Conesa, Pablo; Cochrane, Keeva; Haug, Kenneth; Williams, Mark; Kale, Namrata; Moreno, Pablo; Jayaseelan, Kalai; Macias, Jose Ramon; Nainala, Venkata Chandrasekhar; Hall, Robert D; Reed, Laura K; Viant, Mark R; O'Donovan, Claire; Steinbeck, Christoph

Automated Assembly of Species Metabolomes through Data Submission into a Public Repository Journal Article

In: GigaScience, 2017.

Abstract | Links | BibTeX

Spicer, Rachel A; Salek, Reza; Steinbeck, Christoph

Compliance with minimum information guidelines in public metabolomics repositories Journal Article

In: Scientific Data, 4 , pp. sdata2017137, 2017.

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Schober, Daniel; Jacob, Daniel; Wilson, Michael; Cruz, Joseph A; Marcu, Ana; Grant, Jason R; Moing, Annick; Deborde, Catherine; de Figueiredo, Luis F; Haug, Kenneth; Rocca-Serra, Philippe; Easton, John; Ebbels, Timothy M D; Hao, Jie; Ludwig, Christian; Günther, Ulrich L; Rosato, Antonio; Klein, Matthias S; Lewis, Ian A; Luchinat, Claudio; Jones, Andrew R; Grauslys, Arturas; Larralde, Martin; Yokochi, Masashi; Kobayashi, Naohiro; Porzel, Andrea; Griffin, Julian L; Viant, Mark R; Wishart, David S; Steinbeck, Christoph; Salek, Reza M; Neumann, Steffen

nmrML: A Community Supported Open Data Standard for the Description, Storage, and Exchange of NMR Data Journal Article

In: Analytical Chemistry, 90 (1), pp. 649–656, 2017.

Abstract | Links | BibTeX

Khoonsari, Payam Emami; Moreno, Pablo; Bergmann, Sven; Burman, Joachim; Capuccini, Marco; Carone, Matteo; Cascante, Marta; de Atauri, Pedro; Foguet, Carles; González-Beltrán, Alejandra; Hankemeier, Thomas; Haug, Kenneth; He, Sijin; Herman, Stephanie; Johnson, David; Kale, Namrata; Larsson, Anders; Neumann, Steffen; Peters, Kristian; Pireddu, Luca; Rocca-Serra, Philippe; Roger, Pierrick; Rueedi, Rico; Ruttkies, Christoph; Sadawi, Noureddin; Salek, Reza M; Sansone, Susanna-Assunta; Schober, Daniel; Selivanov, Vitaly; Thévenot, Etienne A; van Vliet, Michael; Zanetti, Gianluigi; Steinbeck, Christoph; Kultima, Kim; Spjuth, Ola

Interoperable and scalable metabolomics data analysis with microservices Journal Article

In: bioRxiv, pp. 213603, 2017.

Abstract | Links | BibTeX

Spicer, Rachel A; Steinbeck, Christoph

A lost opportunity for science: journals promote data sharing in metabolomics but do not enforce it Journal Article

In: Metabolomics, 14 (1), pp. 16, 2017.

Abstract | Links | BibTeX

2016

Feunang, Yannick Djoumbou; Eisner, Roman; Knox, Craig; Chepelev, Leonid; Hastings, Janna; Owen, Gareth; Fahy, Eoin; Steinbeck, Christoph; Subramanian, Shankar; Bolton, Evan; Greiner, Russell; Wishart, David S

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy Journal Article

In: Journal of cheminformatics, 8 (1), pp. 61, 2016.

Abstract | Links | BibTeX

Swainston, Neil; Hastings, Janna; Dekker, Adriano; Muthukrishnan, Venkatesh; May, John; Steinbeck, Christoph; Mendes, Pedro

libChEBI: an API for accessing the ChEBI database Journal Article

In: Journal of cheminformatics, 8 (1), pp. 1, 2016.

Abstract | Links | BibTeX

Rahman, Syed Asad; Torrance, Gilliean; Baldacci, Lorenzo; Cuesta, Sergio Mart'inez; Fenninger, Franz; Gopal, Nimish; Choudhary, Saket; May, John W; Holliday, Gemma L; Steinbeck, Christoph; Thornton, Janet M

Reaction Decoder Tool (RDT): extracting features from chemical reactions Journal Article

In: Bioinformatics, 32 (13), pp. btw096–2066, 2016.

Abstract | Links | BibTeX

Emwas, Abdul-Hamid; Roy, Raja; McKay, Ryan T; Ryan, Danielle; Brennan, Lorraine; Tenori, Leonardo; Luchinat, Claudio; Gao, Xin; Zeri, Ana Carolina; Gowda, G A Nagana; Raftery, Daniel; Steinbeck, Christoph; Salek, Reza M; Wishart, David S

Recommendations and Standardization of Biomarker Quantification Using NMR-Based Metabolomics with Particular Focus on Urinary Analysis Journal Article

In: Journal of Proteome Research, 15 (2), pp. acs.jproteome.5b00885–373, 2016.

Abstract | Links | BibTeX

Levin, N; Salek, R M; Steinbeck, C

From Databases to Big Data Journal Article

In: Metabolic Phenotyping in łdots, 2016.

Abstract | Links | BibTeX

144 entries « 1 of 3 »