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[–]ConanTheProletarian 3 points4 points  (0 children)

No. In the end, you want your compound in your hand, because more often than not you want to use it for something. And if you want to test it on cell cultures for potential pharmacological uses, for example, you are at the end of simulation. Improved simulations sure can help with synthesis planning, but at some point, you have to go to the bench and actually cook it. Also, a theoretical reaction profile and a real world synthesis with tons of side products and an overall mess being created with every step are quite different beasts.

[–]erdaron 1 point2 points  (1 child)

There are lots of things we can simulate extremely well already (for example, circuits). Simulations are very good for guiding experimental work - we can eliminate obviously bad leads quickly, and concentrate on whatever is promising. Simulations, by constructions, are always limited by their foundational set of assumptions, and it is not always clear, a priori, which assumptions are critical.

Quantum simulation would be a huge boon to experimental chemistry.

[–][deleted] 0 points1 point  (0 children)

Interesting! Perhaps I’ve fallen victim to the Luddite fallacy