Eventually maybe, but the problem is hard from both directions. Answering basic questions such as "what does aspirin actually do at a biochemical level?" or "design a drug to reduce beta amalyoid plaques" are both very non trivial. Nevermind something complex like 'cure cancer'.
it can be simulated to a very high fidelity.
There’s no simulation you can do today that can tell you that your drug will likely make it through phase 3 trials. The best we can do is simulate reactions of a few key molecules, we’re nowhere near cell or organism scale simulations.
Observing a faithful simulation is not at all the same thing as understanding what has been seen.