SAR Table Generation

Based on R-Group decomposition results, it is possible to generate Structure-Activity Relationship (SAR) tables. By using the generated SAR tables, users can analyze the relationships between chemical structures and different measured and/or calculated properties, which are available on the Excel worksheet.
The SAR table generation function is available on the R-group Decomposition dialog.

To run a SAR generation, follow the steps below.

  1. Click the R-group Decomposition button on the ribbon

  2. On the R-group Decomposition dialog, check the Generate SAR table only box.
    images/download/attachments/3506551/Generate_SAR_Table_1.png

  3. Specify the query structure as described in the R-group Decomposition-Select Query and Target Tab section of this guide.
    R-groups must have unique numbers, all R-groups must have different numbers. The number of R-groups to be taken into account in the decomposition process is not limited, but at the same time, only two R-groups can be selected from the drop-down lists. Only those structures will be listed on the result sheet, which contain substituents at the specified connection points, for more information, see JChem Base User's Guide. The values displayed on the sheet are the average of the values belonging to other R-group combinations.

  4. Use the drop-down lists to select the R-groups that are taken into account in the decomposition process.

    images/download/attachments/3506551/Generate_SAR_Table_2.png
  5. Select the properties (column headers available on the current worksheet) to be included in the SAR table generation process. You can select a single property or multiple properties.
    images/download/attachments/3506551/Generate_SAR_Table_3.png

    SAR table generation can be processed only for structures available on the worksheet.

  6. Press the Run button.

  7. The R-group decomposition and the SAR table generation processes are both carried out, but the R-group decomposition results are not displayed.
    SAR results belonging to different activities or properties are displayed on separate sheets and are named as the column header of activity or property data.

    images/download/attachments/3506551/Generate_SAR_Table_4.png

The area of activity/property values will be selected by default, so conditional formatting can be easily inserted on the sheet.

images/download/attachments/3506551/Generate_SAR_Table_5.png