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Using Quantum Physics to Aid Drug Discovery

Using Quantum Physics to Aid Drug Discovery
Qubit Pharmaceuticals has developed software capable of creating digital twins of molecules previously considered to be too complex for classical computers to cope with. (Credit: Qubit Pharmaceuticals)

Based in France and the US, Qubit Pharmaceuticals is employing quantum physics in what promises to be a major breakthrough in the discovery of drugs for life-threatening diseases. The company has developed software capable of creating digital twins of molecules previously considered to be too complex for traditional computers to cope with.

According to CEO Dr. Robert Marino, Qubit Pharmaceuticals’ ultra-high resolution drug design platform Atlas allows it to discover, optimize and validate drug candidates and carry out complex computations at scale. He explained:

“We focus on drug discovery—identifying novel drug candidates, optimizing them and bringing them to the clinic.

Using our solution we can empower medicinal chemists or even AI to generate novel drug candidates against a known or unknown target and therefore move much more quickly towards an efficient drug.”

Complex Computations

Operational as a company for just two years, Qubit Pharmaceuticals was launched following significant, collaborative lab research across a 30-year period.

Today the company employs some 50 people and has ambitions to expand its operations in Boston and across the rest of North America. Dr. Marino said:

“Digital twins are accurate descriptions in the virtual world of real matter and are very well known in engineering, airplanes and automotive. But a digital twin of a molecule involves more complex physics.”

The science that aims to uncover the behavior of atoms and molecules is quantum physics—and computations in this field are also extremely complex. He continued:

“Such computations cannot be solved so precisely on such classical computing. If you want to express or create a digital twin on a classical computer you have to use approximations, which is what the industry has been doing for 30 years.

Computer-aided drug design (CADD) is a mature industry but the tools all suffer from over simplification of the physics.

When you simplify the physics that means that you need either to restrict the use of your software to certain types of protein or to leverage a lot of experimental data to train your models on a specific case.

Our team succeeded in limiting these approximations and having as accurate and exhaustive a model as possible. This means we require much less experimental data and can also work on a much broader spectrum of targets.”

He added: 

“No one else has such an accurate model.”

Developing Algorithms

Qubit Pharmaceuticals has its own supercomputer, Gaia. This was specifically designed and optimized for its own computations.

The company also investigates and develops algorithms that will benefit from quantum computers.

“Quantum computers are still not industrially available. There are maybe only 20 to 50 machines available in the world and they are limited in terms of computing power.

We develop novel algorithms to benefit from these new and extra computing powers.

IBM Quantum System One (CES 2020) / source link (CC BY-ND 2.0)
IBM Quantum System One (Credit: source link CC BY-ND 2.0)

We expect quantum computers to outperform classical computing in three ways: accuracy, time to solution and carbon footprint—we consume much less energy for the same computation.

Developing novel algorithms benefitting from quantum computing is very tough. You need very specific people, with a unique background.

This is a very new industry, so people are only just now being trained.”

Saving Lives

Qubit Pharmaceuticals is currently moving forward with a portfolio of drug discovery programs focusing on oncology, inflammation and antivirals. Proteins related to any disease can be targeted with the technologies, but the team has chosen these areas as they are where its current expertise lies.

When a program reaches a certain stage, pharmaceutical companies step in to decide whether to move forward with the development of the drug. Dr. Marino recalled:

“In 2021, for example, we had a fast response project for the pandemic threat. We wanted to demonstrate in a limited amount of time—and with a budget of just €50,000—that we could come up with a novel chemical series for Covid inhibitors.

We did this in conjunction with academic labs and were able to find a very interesting starting point.”

Dr. Robert Marino (Photo credit: Qubit Pharmaceuticals)
Dr. Robert Marino (Photo credit: Qubit Pharmaceuticals)

The first drugs Qubit Pharmaceuticals has had input into should come to the market within seven years. Dr. Marino believes that from now on the use of quantum computing in the field will only increase. He suggested:

“There will be a hybrid approach—classical, high-performance computers will be hybridized with quantum computers to improve computations.

Thanks to more physics and more accurate description, we can now work on complex or undruggable targets—and that will increase.

These are well-known proteins but they are almost impossible to simulate on a computer with good accuracy. But we can do it now with our improved physics models.”

He added: 

“We can expect a significant reduction in time of discovery (at least twice as fast today), reductions in cost and an increased success rate so lives will be saved.”

(Photos credits: Qubit Pharmaceuticals)

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