# Is molecule simulation by quantum computing critical for drug discovery?

It is often said that the molecule simulation for drug discovery will be one of the most important applications of Quantum Computing (QC).

As we all know that the entire process of new drug discovery is a long and costly process.

How critical is the molecule simulation in the entire process of new drug discovery?

• I think the premise of your question is incorrect. Currently it is not really possible to simulate the molecules, so it is unsurprising that people don't simulate molecules to discover new drugs. A better question is if we could discover new drugs by simulating molecules, and how much easier quantum computers make it to simulate molecules. Nov 5, 2021 at 9:53
• @MateusAraújo, what do you meant that "Currently it is not really possible to simulate the molecules,", entire field (and lots of people) are working on this, right ? Nov 5, 2021 at 19:03

Keep in mind that we can currently do calculations with FCI-level accuracy in the important digits, for systems with dozens of electrons, on classical computers, but that level of accuracy is not seen as important enough so people instead simply use DFT and maybe CCSD(T), but it's just not seen as worth it to do FCI-level calculations for drug design. If quantum computers could do calculations with FCI-level accuracy for the price of DFT, then surely we would use them, but with DFT costing only $$\mathcal{O}(N^3)$$ for $$N$$ electrons, it's hard to imagine quantum computers becoming relevant in the 2020-2030 decade, unless there's a huge breakthrough in the technology (I think breakthroughs at the algorithm level won't be good enough).