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