Build and Apply QSAR/QSPR Model — KPLS — Advanced Fingerprints Pane

Specify options for filtering the fingerprints used in the KPLS regression model. To open this pane, select Kernel-Based Partial Least-Squares Regression in the Method option menu in the Build Task, use the Fingerprints option in the Descriptor Properties section and select Advanced Options.

  • Features
  • Additional Resources

KPLS — Advanced Fingerprints Pane Features

Filter bits by option

Select this option to filter bits either by ON/OFF frequency or by information content.

Information content option

Select this option to filter bits by their information content.

Retain the N most informative bits option and text box

Select this option to keep the most informative bits, and enter the number of bits to be kept in the text box.

ON/OFF frequency option

Select this option to filter out bits that do not vary much between molecules.

Discard bits that are ON in:

Fewer than N % of molecules option and text box

Select this option to discard bits that are set by fewer than the specified percentage of molecules.

More than N % of molecules option and text box

Select this option to discard bits that are set by more than the specified percentage of molecules.

Related Topics