Cheminformatics and Computational Metabolomics

Cheminformatics and Computational Metabolomics

Friedrich-Schiller-University, Jena, Germany

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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 is now live at the Journal of Cheminformatics

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PhD Position in Bioinformatics/Cheminformatics
Our Nature Chemical Biology paper on polyketide structure prediction from Bacterial trans-acyltransferase polyketide synthases

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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