Hi everyone,
I'm trying to conduct hydrated docking for a ligand that contains halogen atoms (Cl and Br). The grid space is generated using an affinity map. While it works for the standard docking, the results are completely wrong for hydrated docking. I'm wondering if it's possible to run the hydrated docking for such ligands. Appreciate any insights. Thank you.
Hi everyone, I'm trying to conduct hydrated docking for a ligand that contains halogen atoms (Cl and Br). The grid space is generated using an affinity map. While it works for the standard docking, the results are completely wrong for hydrated docking. I'm wondering if it's possible to run the hydrated docking for such ligands. Appreciate any insights. Thank you.
Best, Mostafa