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gcorso / DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
https://arxiv.org/abs/2210.01776
MIT License
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diffdock for RNA #134

Open amir-tagh opened 1 year ago

amir-tagh commented 1 year ago

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 commented 1 year ago

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 commented 1 year ago

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 commented 1 year ago

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