Cheminformatics and Computational Metabolomics

Cheminformatics and Computational Metabolomics

Friedrich-Schiller-University, Jena, Germany

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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
NFDI4Chem funded

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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