Figure 3

[jonathanfischer97]

A)

• Example binding partners
• Lookup table illustration, mapping binding pairs to deltaG

B)

• Graph neural net representation showing deltaG as output
• STILL NEEDS TO BE TESTED: compare results between look up table and ProAffinity GNN

Demonstrate extensibility, in future being able to use estimated rates instead of look up table

[sangmk]

Bio can convert a structure to the legacy PDB format. We should use the same PDB file used for creating the coarse-grained model. So, we can use Bio to convert it into the format ProAffinity likes and then give it to ProAffinity.