Authors: Jaime Rodríguez-Guerra, Dominique Sydow, Andrea Volkamer (Volkamer Lab, Institute of Physiology, Charité Universitätsmedizin Berlin)
Jupyter Notebooks offer an incredible potential to disseminate technical knowledge thanks to its integrated text plus live code interface. This is a great way of understanding how specific tasks in the Computer-Aided Drug Design (CADD) world are performed, but only if you have a basic coding expertise. While users without a programming background can simply execute the code blocks blindly, this rarely provides any useful feedback on how a particular pipeline works. Fortunately, more visual alternatives like KNIME workflows are better suited for this kind of audience.
In this blog post we want to introduce our new collection of tutorials for computer-aided drug design (Sydow and Wichmann et al., 2019). Building on our Notebook-based TeachOpenCADD platform (Sydow et al., 2019), our TeachOpenCADDKNIME pipeline consists of eight interconnected workflows (W1-8), each containing one topic in computer-aided drug design.