Cheminformatics and Computational Metabolomics

Cheminformatics and Computational Metabolomics

Friedrich-Schiller-University, Jena, Germany

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    • Deep Learning for chemical information mining
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NFDI4Chem Proposal now available at RIO Journal

30 Jun,2020 stein

We have published our NFDI4Chem Proposal to the DFG as a 100-page publication at the RIO Journal: C. Steinbeck, O. …

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NFDI4Chem funded

26 Jun,2020 stein

Great news for our group. The GWK has announced today that NFDI4Chem, our initiative to build a national research data …

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Review by Maria Sorokina in our group on natural products databases: where to find data in 2020.

29 Apr,2020 stein

https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00424-9

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Friedrich-Schiller-University leads NFDI4Chem Konsortium

14 Nov,2019 stein

The NFDI4Chem Consortium to establish a national research data infrastructure for Chemistry has successfully submitted a strong proposal to the …

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Natural Products Likeness Scorer (NaPLeS) paper now online

28 Aug,2019 stein

Congratulations to Maria in our group to have her paper on NaPLeS published. NaPLeS is an easily portable, containerised, open …

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Our Nature Chemical Biology paper on polyketide structure prediction from Bacterial trans-acyltransferase polyketide synthases

25 Jul,2019 stein

Our new Nature Chemical Biology paper on polyketide structure prediction from Bacterial trans-acyltransferase polyketide synthases now out: https://doi.org/10.1038/s41589-019-0313-7 Press release …

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ErtlFunctionalGroupsFinder paper now live

5 Jun,2019 stein

It is my please to announce the availability of our latest publication on the CDK implementation of the ErtlFunctionalGroupsFinder, which …

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PhD Position in Bioinformatics/Cheminformatics

14 Mar,2019 stein

Project description The metabolome of microbial consortia reflects not only their species composition but also the state of the community. …

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Talk presented at Karlsruhe Institute of Technology (KIT)

4 Feb,2019 stein

I had the pleasure to present our work on PhenoMeNal and the underlying global data management infrastructure in metabolomics at …

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Vorstellung Vertiefungsfach Analytische Chemie

28 Jan,2019 stein

Folien zur Vorstellung des Vertiefungsfaches Analytische Chemie im Master

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News

  • Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
  • MORTAR: a rich client application for in silico molecule fragmentation
  • Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)
  • DECIMER gets featured in Digital Discovery journal
  • DECIMER.ai released

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