Published February 24, 2016 | Version v1
Poster Open

3-D-eChem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine

  • 1. Netherlands eScience Center
  • 2. Vrije Universiteit Amsterdam
  • 3. Radboud University Medical Center, Nijmegen
  • 4. Radboud University Medical Center, Nijmegen; BioAxis Research BV, Oss


3D-e-Chem VM is a freely available Virtual Machine (VM) encompassing tools, databases & workflows, including new resources developed for ligand binding site comparisons and GPCR research. The VM contains a fully functional cheminformatics infrastructure consisting of a chemistry enabled relational database system (PostgreSQL + RDKit) with a data analytics workflow tool (KNIME) and additional cheminformatics capabilities. Tools, workflows and reference data sets are made available. The wide range of cheminformatics functionalities are provided in the downloadable 3D-e-Chem VM allowing immediate use in research and education.



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