A known 3D structure for your target protein is very useful to improve molecules that bind to it, but we can't yet determine which molecules bind to a target without actually trying it experimentally. Of course there are methods to predict binding, but they not reliable enough and in the end the drug candidates are discovered by throwing a lot of molecules at a specific target or assay.

Once you have a candidate, it is very useful to determine the structure of the protein together with the drug candidate. There you can see how it binds, and can make some educated guesses on how to change the molecule to make it bind better, or to improve other aspects without making it bind worse.

Determing the protein fold from scratch without experimental data is impressive, but it doesn't have an immediate use for drug development. But a few steps further and it could certainly help if you can also predict which molecules bind to the protein structure.

I would strongly recommend the following blog post from Derek Lowe to put the importance of this into context for drug development:

https://blogs.sciencemag.org/pipeline/archives/2020/12/01/th...