Dominique Sydow: In Silico Toxicology, Institute of Physiology , Charité - Universitätsmedizin Berlin , Charitéplatz 1 , 10117 Berlin , Germany. ORCID
Michele Wichmann: In Silico Toxicology, Institute of Physiology , Charité - Universitätsmedizin Berlin , Charitéplatz 1 , 10117 Berlin , Germany. ORCID
Jaime Rodríguez-Guerra: In Silico Toxicology, Institute of Physiology , Charité - Universitätsmedizin Berlin , Charitéplatz 1 , 10117 Berlin , Germany. ORCID
Open-source workflows have become more and more an integral part of computer-aided drug design (CADD) projects since they allow reproducible and shareable research that can be easily transferred to other projects. Setting up, understanding, and applying such workflows involves either coding or using workflow managers that offer a graphical user interface. We previously reported the TeachOpenCADD teaching platform that provides interactive Jupyter Notebooks (talktorials) on central CADD topics using open-source data and Python packages. Here we present the conversion of these talktorials to KNIME workflows that allow users to explore our teaching material without any line of code. TeachOpenCADD KNIME workflows are freely available on the KNIME Hub: https://hub.knime.com/volkamerlab/space/TeachOpenCADD .
