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Blog

Slides of Steinbeck talk at German Conference on Chemoinformatics (GCC), 13.11.2018

14 Nov,2018 stein

Slides for our talk „Interoperable and Scalable Metabolomics Data Analysis with Microservices“ as part of the session „Cheminformatics and Big …

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Slides for my about computer-assisted structure elucidation at W4E course in Paris

12 Oct,2018 stein

The slides for my about computer-assisted structure elucidation at W4E course at Institute Pasteur in Paris are at 10.6084/m9.figshare.7200827 Many thanks …

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Proud members of Microverse Cluster of Excellence

2 Oct,2018 stein

We are thrilled to announce that the proposal “Balance of the Microverse” has been selected as a cluster of excellence …

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Slides of my talk on NMR data sharing at ACS Boston, August 2018

20 Aug,2018 stein

The slides of my talk on NMR data sharing at ACS Boston, August 2018, can be found at https://doi.org/10.6084/m9.figshare.6984314 The submitted …

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Steinbeck group joins ChemBioSys to lead INF project

13 Aug,2018 stein

With effect from 1 July 2018, we are proud members of the collaborative research center ChemBioSys to lead the informatics …

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New joint PhD position between Luxembourg and Jena

6 Aug,2018 stein

It is my special pleasure to announce the opening of a joint Doctoral Candidate (PhD student) Position in Computational Metabolomics …

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

16 Jul,2018 stein

Honoured to co-author the just-appeared  piece on the value of universally available raw NMR data for transparency, reproducibility, and integrity …

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Current Challenges in Plant-Ecometabolomics

6 May,2018 stein

Our new overview article entitled “Current Challenges in Plant-Ecometabolomics” has just appeared in the International Journal of Molecular Sciences . …

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New group member Dr. Maria Sorokina

3 May,2018 stein

We would like to extend a warm welcome to our new group member Dr. Maria Sorokina who joins us from …

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NMReData – a concise way to report NMR data and assigned structures

17 Apr,2018 stein

We had the privilege to contribute to a novel data format – NMReData – to report 1D and 2D NMR …

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News

  • STOUT V2.0: SMILES to IUPAC name conversion using transformer models
  • COCONUT 2.0: a comprehensive overhaul and curation ofthe collection of open natural products database
  • Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture
  • An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package
  • NMRShiftDB turns 20 years old

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