Poster Open Access

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

Verhoeven, Stefan; Vass, Marton; de Esch, Iwan; Leurs, Rob; Lusher, Scott; Vriend, Gerrrit; Ritschel, Tina; de Graaf, Chris; McGuire, Ross

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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Publication date:
February 24, 2016
DOI:
10.5281/zenodo.47208

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Keyword(s):
Cheminformatics KNIME GPCR KRIPO Pharmacophore Fingerprints
Meeting:
KNIME Spring Summit 2016, Berlin, Germany, 24-25 February 2016
License (for files):
Creative Commons Attribution 4.0

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