New quantum computing tech might address challenges in drug design
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 quantum computing's superior computational capabilities could revolutionize numerous scientific domains, including pharmaceuticals. They also noted that current computational chemistry methods are not exact, and become more expensive as the scale of computing increases.
A new approach to drug design
The researchers have created a hybrid quantum computing pipeline specifically for real-world drug discovery. This pipeline uses simulations and calculations to address challenges in drug design, such as understanding how drugs interact with their targets, and calculating the energy required to break bonds within a drug. The team validated this pipeline using two case studies that addressed actual problems in drug design, demonstrating its potential for integration into real-world workflows.
Quantum computing pipeline applied to prodrug research
One of the tasks performed by the team was determining the energy needed to break bonds in a prodrug. According to the researchers, prodrugs are significant in modern drug research as they "only activate at certain places in the body, which lowers the risk of side effects and leads 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 reaction within biological organisms.
Insight into anticancer drug
In another case study, the researchers examined an anticancer drug called sotorasib, which inhibits a specific gene mutation known as KRAS G12C. Using their hybrid quantum computing pipeline, they discovered 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 particular 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 believe their quantum computing pipeline could be a foundational tool for drug discovery, even for those without a background in quantum computing. They aim to democratize access to this advanced pipeline, laying the groundwork for expanded collaborative endeavors within the scientific community. This could potentially accelerate the translation of quantum computing power into tangible therapeutic outcomes. However, they also acknowledged that more work is needed to improve the accuracy of quantum computing methods due to current limitations.
