TeachOpenCADD_reconfigured_with_KNIME_4.5

What is this?

This is TeachOpenCADD KNIME (v1.0.3) reconfigured with KNIME 4.5.
- Replaced deprecated nodes.
- Adopted Workflow Reader and Workflow Executor nodes
- W8 has not been changed.

The TeachOpenCADD KNIME (v1.0.3) pipeline consists of eight inter-connected workflows (W1-8) , each containing one topic in computer-aided drug design.
The pipeline is illustrated using the epidermal growth factor receptor (EGFR), but can easily be applied to other targets of interest. Topics include how to fetch, filter and analyze compound data associated with a query targe.

Author:
Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, and Andrea Volkamer

External resources

• Zenodo DOI