How can I add my own receptor and ligand?

If I were to use my own library of ligands as well as my own receptor that I would like to use instead of the one given in the example, how can I go about that? Would the receptor have to be in PDBQT files and if so, how would one find receptors in PDBQT file (The one that I am currently using is in PDB so I was wondering if it is possible to use PDB, or if there’s an efficient way to convert PDB to PDBQT) How would I also make a library for the different ligands if I would like to use my own library rather than the one given in the tutorial? Thank you!

Dear Eschoo,

Welcome to the forum.

If you would like to create your own ligand library, you could use VFLP to prepare it. You will find more information on VFLP on our homepage and in our Nature paper.

Regarding the PDBQT file preparation of the receptor, you can Open Babel or AutoDock Tools for instance. There are also tutorials available: