Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Hydrated docking for ligands containing halogen atoms #276

Closed
moabe84 opened this issue Feb 9, 2024 · 0 comments
Closed

Hydrated docking for ligands containing halogen atoms #276

moabe84 opened this issue Feb 9, 2024 · 0 comments

Comments

@moabe84
Copy link

moabe84 commented Feb 9, 2024

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

@moabe84 moabe84 closed this as not planned Won't fix, can't repro, duplicate, stale Feb 9, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant