Molecular Docking with Gaussian Boson Sampling preprocess code

Photonic Software Strawberry Fields
1

hi everyone! , I am a chemist and trying to use the method of " the Molecular Docking with Gaussian Boson Sampling" to predict different proteins and molecules. Do you mind sharing the data preprocessing code to deal with the molecules and proteins? THANK YOU SO MUCH!

2

Hi @Monhanmod_Khan,

Welcome to the forum!

The code that was used to obtain the graphs from proteins and ligands was developed by our collaborators from ProteinQure and it is unfortunately not available for us to share.

From what I remember, the code was not fully automated or documented, so it would be very difficult for an external user to navigate it. In fact, the difficulty in computing the graph is arguably the main drawback of our method: it is typically more challenging to construct the graph than to find its weighted max clique.

Having said that, the same graph that was used in that work can be found as part of the data module in StrawberryFields: it’s the TaceAs graph.

Hope that helps!

Juan Miguel

3

Thanks for your quick and detailed response. It helps me understand your method better.

1 Like