Filtering ligands for novelty

Written by Chase Webb 09-01-2018

After a large scale docking campaign, it is important to remove prospective ligands that are too similar to compounds that are already known to modulate the receptor. In this way, we can focus on assessing new chemical interactions.

This process proceeds in the following steps:

1. Generate a list of smiles for the known compounds. The most simple way to do this is to download them from ZINC. For the Mu opioid receptor for instance, go here: