Is docking with two receptors at the same time feasible?

[Glinttsd]

Hi, I wonder if docking with one ligand to two receptors at the same time feasible for autodock-gpu? if not, are there any other solutions?

[diogomart]

Hi,

No, that's not possible.

If the two receptors exist as a molecular assembly, it would make sense to concatenate them into a single receptor.

[Glinttsd]

Many thanks! One last question, how about one receptor to two ligands?

[diogomart]

Autodock-gpu can only dock one ligand at a time. The --filelist argument is useful for docking multiple ligands, one at a time, in a single command line call.

Autodock-vina can dock multiple ligands simultaneously.

[Glinttsd]

Many thanks!