After docking few thousands of compounds, is it possible to get a list of interacting residues between the compound and the protein that is being docked? I would like to know the region and the sites in which the two compounds interact.
Hello eschoo,
Currenty there is no such functionality incorporated in VirtualFlow, but we can perhaps consider it as a new feature. There are a number of software packages that can do what you want - you can have a look by searching for RINs - residue interaction networks and pick the one you like most.
Best,
Sorin