Chinese researchers have developed a quantum computing pipeline for drug development that could take the technology from concept to application in drug design.
By combining simulation and calculations, the pipeline can tackle a range of challenges, including drug-target interactions, binding, and the energy needed to break bonds within drugs, according to the South China Morning Post.
Quantum computing, known for its advanced computational power, has the potential to transform many scientific fields, including medicine.
The potential for integrating quantum computing pipelines into real-world drug design
Nevertheless, its application in drug discovery has been largely limited to proof-of-concept studies where the complexities of real-world drug development are often overlooked.
Researchers from Tencent Quantum Labs, China Pharmaceutical University and AceMap AI Biotechnology published details of the pipeline in a paper published in the peer-reviewed journal Scientific Reports last week.
“This work is a pioneering effort to benchmark quantum computing against scenarios actually encountered in drug design, in particular the covalent bonding problem present in both case studies, thereby enabling the transition from theoretical models to concrete applications,” the authors say in their abstract.
“Our findings demonstrate the feasibility of integrating quantum computing pipelines into real-world drug design workflows.”
The rising cost of classical computational chemistry
The researchers point out that classical methods in computational chemistry are inherently inaccurate and the associated costs increase as computational demands grow.
Their approach therefore emphasizes the application of quantum computing in drug discovery and evolves it towards a more scalable system. They built a versatile quantum computing pipeline to address two crucial tasks in drug discovery: accurate determination of the Gibbs free energy profile of prodrug activation involving covalent bond cleavage and accurate simulation of covalent interactions.
According to the researchers, prodrugs play an important role in modern pharmaceutical research because they are only active in specific parts of the body, reducing side effects and resulting in safer, more effective treatments.
One strategy to activate these drugs is to break a carbon-carbon bond. The research team emphasizes that calculating the energy barrier of this cleavage is crucial to determining whether this process occurs naturally in the body. To test their quantum computing pipeline, the researchers studied beta-lapachone, a precursor to anti-cancer drugs.
They compared their quantum computing results with a 2022 study that used classical computing and laboratory experiments to determine the energy barrier. The quantum analysis matched the results of the previous study, showing that the drug could react spontaneously inside the organism.
Making Quantum Computing Easy for Drug Design Professionals
The researchers say the tool can be used by drug design experts who have no prior knowledge of quantum computing.
“Democratizing access to this advanced pipeline lays the foundation for greater collaboration within the scientific community and accelerates the translation of the power of quantum computing into tangible therapeutic outcomes,” the researchers said.
However, the researchers noted that more work is needed to improve the accuracy of quantum computing methods for drug discovery, and challenges include current limitations of quantum computers, such as long calculation times and potential errors.
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Bojan Stojkovski Bojan Stojkovski is a freelance journalist based in Skopje, North Macedonia, who has been covering foreign policy and technology for over 10 years. His articles have been published in Foreign Policy, ZDNet, and Nature.
