How to retrieve columns from my original sdf file after virtual screening and add to my hitlist.

[MolSoft ICM Knowledge Base]

Question:

I have undertaken structure-based Virtual Ligand Screening and I have made a hitlist. I docked from an index of the sdf and I want to add the columns from my original sdf file into the hitlist - how can I do this?

Answer:

You can extract data from the original sdf file (e.g. ScreeningDB) using the index .IX column in the hitlist (mydock_answers).

read index "//path/ScreeningDB.inx" #read in index 
read table index ScreeningDB[mydock_answers.IX] 

[Andrew Orry]

In the GUI

You can index in Docking/Tools/Index Mol..

You can dock the index Docking/Setup Batch from index

Then in hitlist click on the button below

[Andrew Orry]

The following commands will merge the columns in the original sd file with your hitlist. Replace index path and DB.inx with the correct path and name and mydock_answers1.IX with the name of your hitlists.

read index "/path/to/index/DB.inx" name="INX"
 read table index INX[mydock_answers1.IX] name="T_tmp"
 join mydock_answers1.IX T_tmp.IX left name="mydock_answers1"
delete T_tmp

On Wednesday, March 22, 2017 at 4:40:27 PM UTC-7 MolSoft ICM Knowledge Base wrote: