Question About Binding Free Energy in Multi-Ligand Docking with Vina

[Liekkas-Li]

Hello everyone, I'm currently using Vina for docking multiple ligands and have a question about the output. Does the binding free energy reported by Vina take into account the interaction energy between the ligands themselves? Any clarification on this would be greatly appreciated. Thank you!

[diogomart]

Hello, I think it does. It certainly is considered during the search. We didn't calibrate or validate multi-ligand energies in any way, so I would be very skeptical of using them for any purpose. We just wanted to expose this capability of Vina for the sake of generating multi-ligand poses.