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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Author: stein

Review on Optical Chemistry Structure Recognition Tools

11 Nov,2020 stein

Otto and Kohulan published a great review on Optical Chemistry Structure Recognition (OCSR) tools in the Journal of Cheminformatics. Congratulations!

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Too Sweet – Paper on In-Silico Deglycosylation out

11 Nov,2020 stein

Congratulations to Jonas and Maria for publishing their excellent work on the development of a command-line tool and web app …

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DECIMER Preliminary Communication

11 Nov,2020 stein

Delighted that Kohulan was able to publish his preliminary findings on the translation of bitmaps of chemical images from publications …

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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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News

  • MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry
  • Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation
  • Open data and algorithms for open science in AI-driven molecular informatics
  • 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

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