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

163 entries « 1 of 4 »

2023

Kuhn, Stefan; Kolshorn, Heinz; Steinbeck, Christoph; Schlörer, Nils

Twenty years of nmrshiftdb2: A case study of an open database for analytical chemistry Journal Article

In: Magnetic Resonance in Chemistry, 2023, ISSN: 1097-458X.

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Koepler, Oliver; Steinbeck, Christoph; Bach, Felix; Herres-Pawlis, Sonja; Jung, Nicole; Liermann, Johannes; Neumann, Steffen; Razum, Matthias

Digitalizing the Chemical Landscape: : A Comprehensive Overview and Progress Report of NFDI4Chem Journal Article

In: Proceedings of the Conference on Research Data Infrastructure, vol. 1, 2023.

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Rajan, Kohulan; Brinkhaus, Henning Otto; Agea, M. Isabel; Zielesny, Achim; Steinbeck, Christoph

DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications Journal Article

In: Nature Communications, vol. 14, no. 1, 2023.

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Wenk, Michael; Nuzillard, Jean-Marc; Steinbeck, Christoph

Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data Journal Article

In: Molecules, vol. 28, no. 3, pp. 1448, 2023.

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M, Zulfiqar; L, Gadelha; C, Steinbeck; M, Sorokina; K, Peters

MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry. Journal Article

In: Journal of cheminformatics, 2023.

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F, Bänsch; C, Steinbeck; A, Zielesny

Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation. Journal Article

In: Journal of cheminformatics, 2023.

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HO, Brinkhaus; K, Rajan; J, Schaub; A, Zielesny; C, Steinbeck

Open data and algorithms for open science in AI-driven molecular informatics. Journal Article

In: Current opinion in structural biology, 2023.

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Bänsch, Felix; Schaub, Jonas; Sevindik, Betül; Behr, Samuel; Zander, Julian; Steinbeck, Christoph; Zielesny, Achim

MORTAR: a rich client application for in silico molecule fragmentation Journal Article

In: Journal of Cheminformatics, vol. 15, no. 1, 2023.

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V, Chandrasekhar; N, Sharma; J, Schaub; C, Steinbeck; K, Rajan

Cheminformatics Microservice: unifying access to open cheminformatics toolkits. Journal Article

In: Journal of cheminformatics, 2023.

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2022

Lai, Adelene; Schaub, Jonas; Steinbeck, Christoph; Schymanski, Emma L.

An algorithm to classify homologous series within compound datasets Journal Article

In: Journal of Cheminformatics, vol. 14, no. 1, 2022.

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Herres-Pawlis, Sonja; Bach, Felix; Bruno, Ian J.; Chalk, Stuart J.; Jung, Nicole; Liermann, Johannes C.; McEwen, Leah R.; Neumann, Steffen; Steinbeck, Christoph; Razum, Matthias; Koepler, Oliver

Minimum Information Standards in Chemistry: A Call for Better Research Data Management Practices Journal Article

In: Angewandte Chemie International Edition, vol. 61, no. 51, 2022.

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Rajan, Kohulan; Steinbeck, Christoph; Zielesny, Achim

Performance of chemical structure string representations for chemical image recognition using transformers Journal Article

In: Digital Discovery, pp. -, 2022.

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Steinbeck, Christoph; McKay, Brendan D.; Yirik, Mehmet Aziz; Steinbeck, Christoph

Surge: a fast open-source chemical graph generator Journal Article

In: Journal of Cheminformatics, 2022.

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HO, Brinkhaus; A, Zielesny; C, Steinbeck; K, Rajan

DECIMER-hand-drawn molecule images dataset. Journal Article

In: Journal of cheminformatics, 2022.

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HO, Brinkhaus; K, Rajan; A, Zielesny; C, Steinbeck

RanDepict: Random chemical structure depiction generator. Journal Article

In: Journal of cheminformatics, 2022.

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Steinbeck, Christoph; Bänsch, Felix; Steinbeck, Christoph; Zielesny, Achim

Notes on the Treatment of Charged Particles for Studying Cyclotide/Membrane Interactions with Dissipative Particle Dynamics Journal Article

In: Membranes, 2022.

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A, Rutz; M, Sorokina; J, Galgonek; D, Mietchen; E, Willighagen; A, Gaudry; JG, Graham; R, Stephan; R, Page; J, Vondrášek; C, Steinbeck; GF, Pauli; JL, Wolfender; PM, Allard

The LOTUS initiative for open knowledge management in natural products research. Journal Article

In: eLife, 2022.

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M, Sorokina; E, Barth; M, Zulfiqar; M, Kwantes; G, Pohnert; C, Steinbeck

Draft genome assembly and sequencing dataset of the marine diatom Skeletonema cf. costatum RCC75. Journal Article

In: Data in brief, 2022.

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A, Lai; J, Schaub; C, Steinbeck; E, Schymanski

An algorithm to classify homologous series within compound datasets Journal Article

In: Journal of cheminformatics, 2022.

BibTeX

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, vol. 11, no. 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, vol. 12, no. 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, vol. 6, pp. e55852, 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, vol. 12, no. 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, vol. 12, no. 1, pp. 1–51, 2020.

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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.

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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, vol. 11, no. 1, pp. 37, 2019.

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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, vol. 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, vol. 19, no. 5, pp. 1385, 2018.

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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, vol. 33, pp. 1028, 2018.

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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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163 entries « 1 of 4 »