12 Companies Using Quantum Theory To Accelerate Drug Discovery

by Andrii Buvailo        Biopharma insight / New Tools, Products and Technologies

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Molecular mechanics (MM) is a traditional computational approach when it comes to modeling in synthetic organic chemistry, medicinal chemistry, and versatile aspects of drug design. However, MM methods have significant limitations, for example, when used to study electron-based properties within the drug-receptor microenvironment. Quantum mechanical (QM) methods allow to substantially increase the accuracy of predictions and provide much more relevant models of chemical and biological objects and their interactions, but QM methods are extremely (often prohibitively) computationally costly.


Image credit: aislan13 , iStock

However, a series of advancements over recent years allowed to expand horizons in this direction, for example, the emergence of density functional theory (DFT), the overall increase in the computation power, and the emergence of distributed cloud-based computational infrastructures.

In this post, I am summarizing several notable computational companies (primarily startups), applying quantum calculations methods -- always in conjunction with other methods -- for drug discovery, and promising to boost the success rates of pharmaceutical research. 

This post is a major revision and update of the original post “18 Startups Using Quantum Theory To Accelerate Drug Discovery”. Companies are listed in alphabetical order. We intend to update this post in several months -- feel free to suggest novel relevant companies to be considered for inclusion in the list. 



Aqemia is a spin-off of École Normale Supérieure leveraging disruptive algorithms from 8 years of research led by its CEO and co-founder Dr. Maximilien Levesque. The company focuses on de novo, structure-based design of lead-like molecules by combining quantum and artificial intelligence (AI). A unique quantum-inspired statistical mechanics algorithm that predicts the affinity between a compound and a therapeutic target accurately and 10,000 times faster than the competition. Aqemia’s AI can generate compounds with increasing accuracy by getting feedback from the affinity predictor. 

Aqemia raised a total of $11.4 million from various investors.

In February 2022, Aqemia announced a pilot study with Janssen to utilize its quantum physics-driven drug discovery technology to predict the potency of small molecules for a given target based on physics-based calculations for datasets selected by Janssen.


Hafnium Labs

Founded in 2018 in Denmark, Hafnium Labs is an early-stage research startup developing two software packages for high precision simulations of physical properties of pure components and mixtures, and for modeling electrolytes. Both software products, Q-props and Epsilon, combine the latest advances in quantum chemistry, artificial intelligence (AI), and cloud computing to achieve high accuracy of predictions.

By leveraging its cloud-based computational capabilities, Hafnium Labs accurately predicts chemistry to accelerate drug discovery, development of new materials, and processes. It also has a pay-per-use business model, which the company claims to be more affordable, compared to usual license-based models for similar products.

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  • Don VAN DYKE 2019-06-27 07:45

    Cloud Pharmaceuticals is another startup using Quantum Theory in drug design.

    • BiopharmaTrend 2019-06-27 10:02

      Thank you for the suggestion, Don. We will update the list.

  • Enric Gibert 2019-06-27 16:28

    Pharmacelera is also a startup company applying QM algorithms to accelerate drug discovery

    • BiopharmaTrend 2019-06-27 17:18

      Thank you very much, Enric, will update the list shortly.

  • Peter Morgan 2019-08-04 07:14


  • Jung 2020-03-04 00:29

    ApexQubit is another one.

    • BiopharmaTrend 2020-03-23 16:03

      Thank you for the suggestion, Jung, will review ApexQubit and add them to our update shortly.

  • Erik 2020-08-12 21:24

    FAR Biotech is another one.

    • BiopharmaTrend 2020-08-19 14:43

      Hi, Erik, thank you for the suggestion, we will review and add the company in the next update.

  • Max Duckworth 2020-08-15 21:46

    Great article, thank you. I'm involved with another such company, FAR Biotech. I'd be happy to provide you with company background and the details of our technology (which models the drug - receptor interaction entirely at the quantum level and has a search area exceeding 1 trillion novel chemical structures.) Please keep us in mind for your next article in this field. Thank you.

    • BiopharmaTrend 2020-08-19 14:44

      Hi, Max, thank you for the suggestion, this company is now under review by our analysts and will be added shortly.

      • Max Duckworth 2020-09-07 19:29

        Dear Sir / Madam,

        Thank you very much indeed for your inclusion of FAR Biotech in this list of companies using quantum modeling for drug discovery. Would it be possible to correct and tweak the description of FAR Biotech in places?

        For example, the company was not founded by Erik Halvorsen, even though we are fortunate that he serves on our board. In addition, our drug discovery & design search space has grown to: i) 1 trillion new chemical entities; ii) 500 million known chemical compounds; and iii) 15,000 repurposed drugs.

        Again, thank you for including us, and please let me know if I could submit an update to the description above.

        Best regards,


        (443) 742-0675

        • BiopharmaTrend 2020-09-09 18:55

          Thank you for your corrections, Max, we will update the article promplty.

  • Ashish Malik 2021-01-24 14:05

    Quantumzyme is also one of the startups which evolves novel proteins based on quantum computing.

    • BiopharmaTrend 2021-01-25 16:37

      Thank you, Ashish

      • Ashish Malik 2021-01-31 11:08

        I would recommend to add Quantumzyme as well in the list.

  • pharmacy software 2022-05-16 06:02

    Thanks for the article on 12 Companies Using Quantum Theory To Accelerate Drug Discovery.Looking  forward for more articles like this.

  • Max Duckworth 2022-07-11 11:41

    Can you please let readers know why the number of companies featured in this article was reduced after the fact to 12 (from 18)? FAR Biotech is one of the companies no longer featured in this article, despite the comments further above and the company being on the cutting edge of quantum mechanical modeling of biomolecular interactions to fast-track drug discovery. Please let us know the reason. Many thanks, as always!


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