10.5281/zenodo.1187072
https://zenodo.org/records/1187072
oai:zenodo.org:1187072
de Graaf, Chris
Chris
de Graaf
0000-0002-1226-2150
VU University Amsterdam
Vass, Márton
Márton
Vass
0000-0003-1486-0063
VU University Amsterdam
Kooistra, Albert J.
Albert J.
Kooistra
0000-0001-5514-6021
VU University Amsterdam
Verhoeven, Stefan
Stefan
Verhoeven
0000-0002-5821-2060
Netherlands eScience center Amsterdam
Ridder, Lars
Lars
Ridder
Netherlands eScience center Amsterdam
McGuire, Ross
Ross
McGuire
0000-0003-3404-6456
BioAxis Research Oss
Workshop Material - 3D-e-Chem Structural Cheminformatics Workflows for Computer-Aided Drug Discovery
Zenodo
2018
3D-e-Chem
knime
cheminformatics
Structure-based
2018-03-02
10.1021/acs.jcim.6b00686
10.1002/cmdc.201700754
10.5281/zenodo.1187071
Apache License 2.0
The workshop at the KNIME user meeting (Berlin 9th of March 2018) is set up to stimulate participants with varying degrees of experience in cheminformatics to learn and apply the different structural cheminformatics tools and workflows developed within the context of the 3D-e-Chem project. You will learn how to construct and apply integrated cheminformatics workflows using the 3D-e-Chem KNIME nodes for the exploitation of G protein-coupled receptor and kinase data (two important pharmaceutical target classes) to obtain useful information for drug discovery.
Information on the 3D-e-Chem KNIME nodes and workflows can be found online:
3D-e-Chem GitHub website: http://3d-e-chem.github.io/