Figure 8

Workflow for "Leave-One-Out" analysis: First a regression dataset is generated from a CSV file with UUID and molecular descriptor input data for each molecule ( IN QSAR ) and a CSV file containing the UUID of the molecule and the corresponding output (regression) value ( IN RTID ). Then the Leave-One-Out Attribute Selection worker evaluates the significance of the input components and generates a dataset for each evaluation step. Afterwards the composed datasets are coded as XRFF files. A CSV file with the sequence of discarded input vector components is generated. In addition the results are visualised with a PDF output file. Instead of the Leave-One-Out Attribute Selection worker a GA Attribute Selection worker may be used to determine a minimum molecular descriptor subset with maximum predictability. The results are stored in the output folder determined by the OUT input port.