Concepts in Cheminformatics

We are a mass spectrometry (LC/MS, GC-MS) and NMR focused lab. You can read some of the synergistic approaches in the teaching section. Among common standard approaches for handling small molecule data we develop QSAR and QSPR methods which can lead to successful structure elucidation of unknowns. Please select some concepts at the left navigation bar.


ESP surface mapped to methionine with ArgusLab


Recommended books

  • Handbook of Chemoinformatics - 4 Volume Set (Gasteiger) [PDF] [DOI]
  • Encyclopedia of Computational Chemistry - [Book]
  • Wirkstoffdesign. Der Weg zum Arzneimittel von Hans-Joachim Böhm, Gerhard Klebe und Hugo Kubinyi, Spektrum Akademischer Verlag; [Book] New ISBN ISBN: 978-3-8274-1353-6
    {This is one of the best chemistry/drug design books}
  • Cheminformatics - A Textbook [Book]
  • Computational Chemistry List - CCL.net

Teaching slides