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.

Files (1.4 MB)
Name Size
3dechemposter_KSS2016.pdf
md5:715d196f95bc21f39fcb8a66cbdb1ab8 		1.4 MB Download
250
134
views
downloads
All versions This version
Views 250251
Downloads 134133
Data volume 191.1 MB189.6 MB
Unique views 237238
Unique downloads 123122
More info on how stats are collected.
Indexed in
Publication date:
February 24, 2016
DOI:
10.5281/zenodo.47208

Zenodo DOI Badge

DOI 

10.5281/zenodo.47208

Markdown 

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.47208.svg)](https://doi.org/10.5281/zenodo.47208)

reStructedText 

.. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.47208.svg
   :target: https://doi.org/10.5281/zenodo.47208

HTML 

<a href="https://doi.org/10.5281/zenodo.47208"><img src="https://zenodo.org/badge/DOI/10.5281/zenodo.47208.svg" alt="DOI"></a>

Image URL 

https://zenodo.org/badge/DOI/10.5281/zenodo.47208.svg

Target URL 

https://doi.org/10.5281/zenodo.47208

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 International

Share

Cite as

Export