Except the ligands matter, binding site is massively important to drug design. As is the behavior of the molecule beyond that. A 5HT2A agonist that's also an irreversible and potent dopamine agonist is obviously a non-starter. Minor modifications of a molecule produce wildly different and very unpredictable effects. Pharmacodynamics and pharmacokinetics are the bottleneck of drug research, and they take quite a lot of work to understand.
> We can now use powerful computers to come up with countless variations of drugs that activate the receptors involve and study them rapidly.
"Research chemical" is common parlance, and it's synonymous with "dangerous gutter drug" because you end up with nasty little molecules like what's found in the 25-NB or FLY families, or something like MDMB-CHMNACA. If it ain't broke, don't fix it. Our algorithmic and predictive power in pharmacology is one of the absolute worst out of all the sciences. The absolute state of this naive futurist mindset that we can move fast in drug research is absolutely horrifying to even suggest. That's not where the state of the art is, and I'd put big money on us not getting there for another 100k years or so.