m3g1c4n

New quantum computing technology could tackle drug design challenges

Posted on by Vaseline


Next article

It can help understand the interactions between drugs and targets, and the energy required to break the bonds between drugs.

What’s the story

Chinese scientists from Tencent Quantum Lab, China Pharmaceutical University and AceMapAI Biotechnology have developed a quantum computing pipeline that could transform drug design.

The findings were published in the peer-reviewed journal Scientific reports.

The team believes that the superior computational capabilities of quantum computing could revolutionize numerous scientific domains, including the pharmaceutical industry.

They also noted that current computational chemistry methods are inaccurate and become more expensive as the scale of computing increases.

A new approach to drug design

The researchers have developed a hybrid quantum computing pipeline specifically aimed at real-world drug discovery.

This pipeline uses simulations and computations to address drug development challenges, such as understanding how drugs interact with their targets and calculating the energy required to break the bonds in a drug.

The team validated this pipeline using two case studies addressing real-world drug design challenges, demonstrating its potential for integration into real-world workflows.

Quantum computing pipeline applied to prodrug research

One of the tasks the team performed was to determine the energy required to break the bonds in a prodrug.

According to the researchers, prodrugs are important in modern drug research because they “only become active at certain sites in the body, reducing the chance of side effects and leading to safer and more effective treatments.”

They used their quantum computing pipeline to study an anticancer prodrug called beta-lapachone and confirmed its potential for spontaneous reactions within biological organisms.

Understanding Anti-Cancer Drugs

In another case study, the researchers examined an anticancer drug called sotorasib, which inhibits a specific gene mutation called KRAS G12C.

Using their hybrid quantum computing pipeline, they found that a strong covalent bond formed between the drug and the target mutation.

This finding provides valuable insight into the drug’s effectiveness against this specific gene mutation.

The team’s research demonstrates how quantum computing can contribute to understanding and improving cancer treatments.

A tool for future drug discovery

The researchers are confident that their quantum computing pipeline could be a fundamental tool for drug discovery, even for those without a background in quantum computing.

Their goal is to democratize access to this advanced pipeline, thus laying the foundation for broader collaborations within the scientific community.

This could potentially accelerate the translation of quantum computing power into tangible therapeutic outcomes.

However, they also acknowledged that more research is needed to improve the accuracy of quantum computing methods due to current limitations.