Choose Affinity Property Dialog Box

Choose Affinity Property Dialog Box Features

• Add experimental binding affinity data from option menu
• Property controls
  • Available properties list
  • Show family option menu
  • Select affinity error property option
• File controls
  • File name text box and Browse button
  • Delimiter option menu and text box
  • Select ligand title list
  • Select affinity property list
  • Select affinity error property option and list
• Affinity units option menu
• Clear Experimental Affinity button

Add experimental binding affinity data from option menu

Choose the source of the experimental affinity data. The choices are Property or File, for ligand FEP, but only File for protein FEP. The choice determines what controls are displayed in the rest of the panel.

Property controls

Use these controls to choose a Project Table property for the experimental binding affinity and optionally for its error. Only available for ligand FEP.

Available properties list

List of Project Table properties that may be appropriate for the experimental binding affinity or its error. You can choose a single property from this list for the affinity. The contents of the list can be restricted by using the Show family option menu. Two copies of this list are displayed, one for the affinity and one for its error.

Show family option menu

Choose the property family from which the property list is populated. The property families in the Project Table are listed on this menu, along with All, to show all Project Table properties.

Select affinity error property option

Select this option to choose a property for the affinity error. The tools for selecting the property (described above) are enabled when you select this option.

File controls

Use these controls to choose a property for the experimental binding affinity from a CSV file.

File name text box and Browse button

Enter the name of the CSV file in the text box, or click Browse and navigate to the file. The name of the file is added to the text box. The CSV file must contain a property that contains a title, used to match the Title property of the ligands or the protein mutations, as well as an affinity property. It must also include a row that contains the property names.

Once you have specified the file and the delimiter, the file is read and the property lists below are populated and activated.

Delimiter option menu and text box

Choose the delimiter used in the CSV file. If it is not one of the standard delimiters on this menu, choose Other and enter the delimiter in the text box. If the lists of properties are not correctly displayed, you may need to change the delimiter.

Select ligand title list

Select the property for the ligand title or the protein mutation title from the list. This property is used to match the titles in the Project Table and thus assign the affinity to the structures.

Select affinity property list

Select the property for the binding affinity from the list, which is populated from the CSV file.

Select affinity error property option and list

Select this option to choose a property for the affinity error. The list for selecting the property is enabled when you select this option.

Affinity units option menu

Choose the units in which the affinity is given for the chosen property.

Clear Experimental Affinity button

Clear all experimental affinity data.