Dataset Open Access

Workshop Material - 3D-e-Chem Structural Cheminformatics Workflows for Computer-Aided Drug Discovery

de Graaf, Chris; Vass, Márton; Kooistra, Albert J.; Verhoeven, Stefan; Ridder, Lars; McGuire, Ross

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/

Files (832.4 MB)
Name Size
3D-e-Chem_Berlin_2018_KNIME.knar
md5:5dae557f524bc0c2d564d4487e28c2a5
832.4 MB Download
63
8
views
downloads
All versions This version
Views 6363
Downloads 88
Data volume 6.7 GB6.7 GB
Unique views 6161
Unique downloads 77

Share

Cite as