Sorry not trying to be pedantic but predicting what xenobiotics (ie foreign molecules) will do in the human body, much less a diverse sample of them is a really really really hard problem. One that will only be approximated and poorly at that. I'm sure there will continue to be approaches to reduce risk but clinical trials only exist because they have to. The only way we can evaluate safety and efficacy is empirically.

Predicting things like hERG toxicity is somewhat doable. And I think the realistic bright future of AI in medicine will include better on target tox prediction and some off target effects. But it's hard enough to design the drug to bind the target, imagine predicting it's affinity for all other proteins and their isoforms in the population...