How to use self-made smiles.txt file as ligands input

#1

Dear,
can i just upload and use my ligand library as docking input? which are bunch of smiles with id in txt files. How to do that, and how to use this file to dock. Thanks

#2

Dear @sailseem ,

Welcome to the forum :slight_smile:

While you can screen your own library, it is more complicated that simply uploading it if it is in the SMILES format. I would recommend you to read our Nature paper and the documentation to get start.

Regarding the preparation of SMILES libraries with VFLP, there have also been other threads int he forum.

Best wishes,
Christoph

#3

Thanks for your kindly reply, well, is there any possibility that VFLP libraries can be directly linked to the targeted library from Enamine instead of the whole Real library. I can download the target library with SDF file, and have to prepare them as required VELP input, which is not easy for a new user like me? Thank you.

#4

At the moment this is not yet possible. However, it is a nice idea, and we will put it on our roadmap of future features :slight_smile: Thank you for the suggestion.