Fig. 10
From: chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery
Example QSPR model creation and validation. The KNIME workflow demonstrates the use of the chemalot_knime nodes. It splits the content of the input file into training and test sets, creates a simplified solubility model, and tests the model using the test set. The scatter plots on the right show predicted (cDemoSol) versus experimental log Solubility (logSol) for the training and test sets