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:

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