This workflow was developed on Ubuntu 16.04.6 LTS using the following software and package versions: Software: KNIME v. 3.4.2 R v. 3.4.4 R packages: qsarR v. 1.6.4 qsarm v. 1.5 caret v. 6.0-80 lattice v. 0.20-35 ggplot2 v. 3.0.0 car v. 3.0-2 plyr v. 1.8.4