The only kind of bonds we can model reasonably well while ignoring quantum effects are hydrogen bonds. Hydrogen bonds can be modeled as parameterized effects in Newtonian mechanics, and molecular dynamics simulations using Newtonian mechanics can reproduce some interesting properties of molecules in solution.
The vast majority of chemical reactions involve changes in electronic configuration that are only described by quantum mechanics. The most accurate algorithmic approximations of electron quantum mechanics have terrible scaling properties - O(N^7) or worse. Due to that terrible scaling, the largest high-accuracy calculations that are tractable now are not that much larger than those that could be completed in the 1990s, despite much greater processing power.
There are other ways of approximating quantum effects in chemistry that scale better, but they all have tradeoffs and weaknesses of their own. They can used in limited domains or used to guide experimental design, but they're not accurate enough to discover useful reactions via pure calculation. They need to work in tandem with experimental validation and it requires domain experts in both the experimental and theoretical work. The methods are not simple enough for a bench chemist to use them as a black box for reaction discovery.
The vast majority of chemical reactions involve changes in electronic configuration that are only described by quantum mechanics. The most accurate algorithmic approximations of electron quantum mechanics have terrible scaling properties - O(N^7) or worse. Due to that terrible scaling, the largest high-accuracy calculations that are tractable now are not that much larger than those that could be completed in the 1990s, despite much greater processing power.
There are other ways of approximating quantum effects in chemistry that scale better, but they all have tradeoffs and weaknesses of their own. They can used in limited domains or used to guide experimental design, but they're not accurate enough to discover useful reactions via pure calculation. They need to work in tandem with experimental validation and it requires domain experts in both the experimental and theoretical work. The methods are not simple enough for a bench chemist to use them as a black box for reaction discovery.