diffdock for RNA

[amir-tagh]

Hello,

is it possible to get the DiffDock to work for RNA also, assuming there is a training data set of know RNA-ligands.

Best, Amir

[gcorso]

Hi @amir-tagh

Yes indeed one could train a version of DiffDock for docking to RNA structures, however, there are further challenges such as relatively limited data and higher receptor flexibility for which, I think, this would be an interesting research project in itself!

Best Gabriele

[subercui]

Hi, I have a similar question. So can I use the provided model checkpoint for docking RNA? Do you think that would be applicable as a baseline, or do we need to retrain the model?

[gcorso]

I would not recommend to use it to dock RNA (there is none in the training data as far as I know, and the method is not designed for molecules of that size), but in theory you should be able to run it