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How to perform docking of drugs that contain metal ions? #322

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Aochzh opened this issue Jun 11, 2024 · 0 comments
Open

How to perform docking of drugs that contain metal ions? #322

Aochzh opened this issue Jun 11, 2024 · 0 comments

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@Aochzh
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Aochzh commented Jun 11, 2024

Hello!

I was trying to perform docking of ligands containing Ga, Tc or Re metal ions.

I got errors like: Atom type is not a valid AutoDock type (atom types are case-sensitive).

I can only find a tutorial about how to add atom types to autodock 4 (https://autodock.scripps.edu/how-to-add-new-atom-types-to-the-autodock-force-field/). However, this does not work for Vina.

I wonder is there a way to make Vina possible to perform docking of ligands containing heavy metal ions, like the way mentioned in the link above? Thank you!

@Aochzh Aochzh changed the title How to add atom types to Vina? How to perform docking of drugs that contain metal ions? Jun 24, 2024
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