These newly developed cheminformatics tools and workflows for KNIME - the leading open data analytics platform - integrate chemical, pharmacological, and structural information for the prediction of interactions between drug molecules and therapeutic protein targets. The modular set-up of these computer-aided drug discovery workflows and the use of well-established standards enables researchers to re-use and customize these workflows for their own drug discovery projects.
The 3D-e-Chem software tools and applications thereof are described in a recent open access publication in ChemMedChem . All the building blocks (nodes) are readily available as a community contribution in KNIME. Moreover, the source code of the nodes is open and available on the 3D-e-Chem GitHub.