How can I use Deepfusion to predict the binding affinity of a new complex

[NECCCCCCC]

Hi,

It seems that the code here can only evaluate the model on PDBBind. How can I use the code to predict the binding affinity of a new complex not in PDBBind? If you can provide a script or any other methods, it would be very helpful. Thanks.

[hkimdavis]

What format do you want to use for prediction? pdb/pdbqt/mol2?

We plan to release a data reader to support regular protein-ligand file formats such as mol2 and pdb. It would be slower but would be less hassle for conversion.

[NECCCCCCC]

It is great if Deepfusion can support any valid molecule file with pdb or mol2 format.

[tomcastigl]

Hi, Do you plan on publishing a binding affinity prediction tool that could be used as Vina? Based on your results it could be a much more reliable prediction tool.