Peptide QSAR — Results Tab

Results Tab Features

• PLS/KPLS factors box
• Statistics tables
• Results table
• Export Predictions button
• Export Model button
• Plot button
• Reset button

PLS/KPLS factors box

Choose the number of PLS or KPLS factors for which the results are displayed.

Statistics tables

These tables display statistics for the training set and the test set For the training set, four statistics are shown: the standard deviation, the R² correlation coefficient, the R² - correlation coefficient from cross-validation, and the stability. The latter two statistics are calculated with a leave-n-out method; the stability indicates how sensitive the results are to the choice of the training set. For the test set, the root-mean-square error, the Q² correlation coefficient and the Pearson r value are shown.

Results table

This table shows the observed and predicted values for the peptide sequences used for the training and test sets, when building a model, and for the chosen sequences when applying a model. The table also shows the name of the sequence and the classification into training and test sets.

Export Predictions button

Export the contents of the results table to a CSV file. Opens a file selector, in which you can navigate to a location and name the file.

Export Model button

Export the QSAR model to a file. You must export the model before you can apply it to a new set of sequences in the Setup tab. Opens a file selector, in which you can navigate to a location and name the file.

Plot button

Display a scatter plot of predicted values against observed values, with a line of perfect fit, in the Peptide QSAR Scatter Plot panel. The panel has a plot toolbar, which allows you to configure the plot and save an image.

Reset button

Clear all data from the panel and reset all settings to their defaults. If you have a model that has not been saved, you are prompted to save it before resetting the panel.