I am interested in applying the power of Quantum Computing to drug discovery. Although I realize that quantum computing is limited in regards to modeling drug-like compounds and their interactions right now, I was curious as to any useful resources in the space. Thanks.


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There are several startups that have formed around QC-assisted drug discovery. The ones listed below have resources on their websites that you might find helpful.

For a general understanding of molecular simulation, Simulating Molecules using VQE from the Qiskit Textbook is a great resource if you're generally familiar with QC (if not, you may want to start with Nielsen and Chuang for the fundamentals).

If you're interested in more general state of the art molecular simulation research, Google has been putting out some high quality (and high pedagogical value) papers in the context of FeMoco simulation (see, e.g. here).

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    $\begingroup$ Thank you for sharing. Another idea that I have found is the development of Quantum Machine Learning algorithms to predict druglikeliness. $\endgroup$
    – Rob James
    Commented Sep 3, 2020 at 0:59

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