Multi-staging context; extract top Xmio ligands

VFVS VFVS 1
#1

Hi there,

thanks a lot again for this great tool and also the help here in the forum.
We performed a larger screen now and I’d like to re-dock the first ~ 3 mio ligands.

What would be the best way to prepare the ligand collection for this?
I’ve looked into the VFTools but I am not sure what’s the best way to go about this. So extracting ligand-files of the top 3 mio. and then prepare a new library from them for re-docking.

Thanks for any help & best
Chris

#2

I personally think there is no need to prepare the ligans again for re-docking, since they have already been prepared. So I would just extract them and run a new docking scenario with these 3 mio ligands.

#3

Yes, I agree they don’t need to be prepared again.
I was just wondering whether there is a script for extracting these from the ligand collection - is there?