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'.
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.
