QikProp Panel

Use this panel to set up a QikProp calculation of ADME properties and 2D and 3D QSAR descriptors. This calculation can be performed using input taken from a project, allowing properties and descriptors to be rapidly calculated for a set of entries.

To open this panel, click the Tasks button and browse to ADME and Molecular Properties → Ligand-Based ADME/Tox Prediction.

  • Using
  • Features
  • Additional Resources

Using the QikProp Panel

See QikProp Input Structures for information on criteria for input structures.

See QikProp Properties for information about the properties generated.

Structures for which properties cannot be generated are included in the output structure file, but they have no QikProp properties. Structures that are missing hydrogens in the input have the hydrogens added in the output.

For information on running QikProp from the command line, see Running QikProp from the Command Line.

QikProp Panel Features

Use structures from option menu

Choose the structure source for the current task.

  • Project Table (selected entries)—Use the entries that are currently selected in the Project Table.
  • Workspace (included entries)—Use the entries that are currently included in the Workspace, treated as separate structures.
  • File—Use the specified file. When this option is selected, the File name text box and Browse button are displayed.
File name text box and Browse button

Enter the file name in this text box, or click Browse and navigate to the file. The name of the file you selected is displayed in the text box.

Fast mode option

Selecting this option runs QikProp in fast mode. The default is to run in normal mode.

When fast mode is chosen, the PM3 semiempirical calculation that normally generates dipole, dip2/V, IP (eV), and EA (eV) descriptors is not performed. Because these terms are unavailable, the QPlogPoct descriptor must use a different regression in fast mode than in standard mode. The overall result is slightly different values for this property in fast mode than in normal mode.

Identify the N most similar drug molecules option and text box

Select this option to identify the N most similar drug molecules from a database supplied with QikProp. Enter the number of similar drugs to identify in the text box. The identity of these molecules and the similarity is printed in the output for each structure processed. The similarity is a similarity in the space of QikProp properties, rather than structural similarity.

Job toolbar

Manage job submission and settings. See Job Toolbar for a description of this toolbar.

Status bar

The status bar displays information about the current job settings and status for the panel. The settings includes the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

Use the Reset button to reset the panel to its default settings and clear any data from the panel. You can also reset the panel from the Job toolbar.

The status bar also contains the Help button , which opens the help topic for the panel in your browser. If the panel is used by one or more tutorials, hovering over the Help button displays a button, which you can click to display a list of tutorials (or you can right-click the Help button instead). Choosing a tutorial opens the tutorial topic.

Related Topics