> given a complete and confident structure of the target, we have (non-AI, reasonably reliable) chemical modelling methods to see whether and how a given compou

> given a complete and confident structure of the target, we have (non-AI, reasonably reliable) chemical modelling methods to see whether and how a given compound will bind; iterate molecules until you find one that works and you've found your "key" quite cheaply. I am a researcher in the computational chemistry/biophysics field, and from what I can tell this is not the case (would love to be corrected if I am mistaken; my research is not directly related to drug design). There are various computational ways to to test whether a molecule will bind to a target site, but they are either too inaccurate or too computationally expensive to claim that this problem is "solved" by chemical modeling methods. Pharma companies are still wasting money sending drug structures that have been validated by computational methods to organic chemists to synthesize that end up not binding as expected.