What are some current applications of Quantum Computing in drug discovery? Are there any test examples of this?



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.

Rob James

Posted 2020-08-31T02:44:00.553

Reputation: 145



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).

Jonathan Trousdale

Posted 2020-08-31T02:44:00.553

Reputation: 2 714

Thank you for sharing. Another idea that I have found is the development of Quantum Machine Learning algorithms to predict druglikeliness. – Rob James – 2020-09-03T00:59:46.677