Interaction Fingerprints — Advanced Settings Dialog Box

In this dialog box you can change the definition of the interacting region, the interaction distance cutoffs, the hydrogen bond definition cutoffs, and set an option for export of properties.

To open this dialog box, click Advanced Settings in the Fingerprint Generation tab of the Interaction Fingerprints Panel.

  • Features
  • Additional Resources

Interaction Fingerprints — Advanced Settings Dialog Box Features

Include nonpolar hydrogens option

Select this option to include nonpolar hydrogens when determining whether there is a ligand-receptor interaction. By default, nonpolar hydrogens are not included. Polar hydrogens are always included.

ASL text box and Select button

Enter an ASL expression in this text box to define the interacting residues in the receptor, or click Select and compose the ASL expression in the Atom Selection dialog box. The default definition of the interacting residues is any residue that has one or more interactions with any of the ligands, as defined by the cutoffs.

Max. distance (H...A) text box

Specify the maximum distance between a donor hydrogen atom and an acceptor atom to be used when detecting donor or acceptor interactions.

Min. donor angle (D-H...A) text box

Specify the minimum angle between the hydrogen-donor bond and the hydrogen-acceptor H-bond to be used when detecting donor or acceptor interactions.

Min. acceptor angle (H...A-X) text box

Specify the minimum angle between bonds to the acceptor atom and the hydrogen-acceptor H-bond to be used when detecting donor or acceptor interactions.

Max. distance for interactions between heavy atoms text box

Specify the maximum distance between a ligand heavy atom and a receptor heavy atom to be used when detecting interactions other than hydrogen bonds.

Max. distance for interactions with hydrogen atoms text box

Specify the maximum distance between an included hydrogen atom and any other included atom (heavy or hydrogen) to be used when detecting interactions other than hydrogen bonds. By default, nonpolar hydrogen atoms are the only hydrogen atoms that are included in the tests for interactions.

Export non-fingerprint properties option

Export all the properties in the Project Table for the selected entries when exporting fingerprints, including the title and the entry ID. These properties are added to the fingerprint file after the fingerprints themselves.

Related Topics