[ Create Markush ]

To create or modify a Markush Structure:

• Use the Molecular Editor to edit the scaffold as shown below.

• Close the Molecular Editor window by clicking on the cross in the top right hand corner and the changes will be submitted to the table.
• The sketch in the chemical spreadsheet is named "chem" by default. For this example we will rename it "scaffold". You can rename it by right clicking on the table tab and selecting rename.

Step 4: Create Markush Combinatorial Library

• Read in a table of substituents. For this example we will use an sdf file called combiDock_R1.sdf - this can be found in the ICM distribution (File/Open). If you cannot find this file please E mail support@molsoft.com and we will send it to you.
• Chemistry/Create Modify Markush and enter the data as shown below and press next.

• Enter the name of the table containing substituents for R1 and R2. In this example we will use the same table combiDock_R1 for R1 and R2 as shown below. You can use the drop down arrows to select the table you require.

• Once the tables are selected press Create and a new chemical table will be displayed with the markush structure annotated with the substituents for R1 and R2 as shown below.

16.20.1 How to create a Markush structure.