The next generation of molecular modelling
The key to discovering new drugs involves testing and understanding the reactions between different materials and catalysts. Rather than relying solely on experiments in labs, scientists today also use computer aided drug design and molecular modellng to simulate these interactions and accelerate the discovery of new compounds.
However, even today’s most powerful supercomputers can only simulate these interactions up to a certain degree of accuracy. Scientists must simplify the parameters of these simulations, which reduces the accuracy of the models. As a result, many chemical reactions must still be tested physically in a lab, which can be time-consuming.
Modeling the behavior of complex molecules and how different ones interact together is beyond the ability of classical computing — but not quantum computing. This technology will be capable of simulating the quantum mechanical interaction point between different atoms, helping scientists to understand the underlying natural phenomenon. While classical computers can still handle much of the calculations required in molecular modeling, quantum computers will be able to handle these highly complex interactions, resulting in more accurate simulations that will save time and accelerate the discovery of new chemical interactions that can solve specific problems.
Unlike some other industries, where there remains some debate over whether quantum computing will be able to outperform classical computing at certain tasks, it is widely recognized that quantum computers will be better at performing these kinds of simulations. As a result, there is already considerable traction within the pharma sector towards investing in quantum technology.
Leveling the competition
Quantum computing promises to not only streamline and reduce the costs associated with drug development but also potentially democratize the process. Rather than having to own and operate a quantum computer, businesses and individuals are most likely going to interact with the technology through cloud-deployed quantum computers. Services such as AWS already use the cloud to provide customers with access to quantum computing technologies from multiple quantum hardware providers. Through these cloud-based service providers, anyone can purchase hours of computational time on quantum-enabled supercomputers. This means smaller companies and organizations such as universities can access quantum computing to test out their theories. And once the level of quantum computing power develops, anyone could perform the calculations needed for drug discovery, thus lowering the barrier to entry in the pharmaceutical field.
By allowing new market entrants the potential to develop their own medicines, this will create more market competition, which should help to reduce the cost of medicines for consumption by the public.
The ethics of quantum medicine
However, there may be some initial resistance to the idea of taking medicines or drugs developed using quantum technology. As we are currently seeing with the rise of generative AI, there is often fear and skepticism surrounding new technology, fueled by a mix of media hype and genuine concerns.
It is important to stress that any drug developed using quantum computing will require the same tests, checks and approvals by regulators like the Food and Drug Administration in the US or the European Medicines Agency as any drug developed today. And the risk of side effects will remain present, as quantum computers will not simulate how a molecule will affect every other system that it might interact with.
But on the other hand, it should be easier to test any quantum-developed drug, as it will be possible to recreate the tests on other quantum computers, rather than recreating full lab experiments. And given that the simulations used to develop the drug are more accurate – that the molecule achieves the outcome it was designed for – then testing and approving the drug should be easier and quicker.
The next steps for the industry
As mentioned earlier, the pharmaceutical industry is already paying attention to the development of quantum computing, but as the technology is still advancing, what other steps should they take to be quantum-ready?
Appointing a quantum readiness team is a good first step. This team can be responsible for keeping up to date with quantum developments, finding out what tools are available, and helping the wider workforce at their organization understand quantum computing. This team should also be searching for use cases within their company where quantum computing can be applied: for instance, which algorithms and calculations will the business want to switch over to quantum machines. They will also need to investigate the efficacy of making the switch, because while quantum machines may be able to run certain applications substantially faster than classical computers, the time and effort it may take to transfer data across may be greater than the benefit.
Once companies have a solid understanding of quantum, then they can start to investigate which hardware and machines currently in development will be best suited for their needs. Similarly, because quantum technology will enable new methods of development, it’s important for companies to understand how to patent quantum applications to protect their areas of competitive advantage.
Quantum computing will be true enabling technology, allowing pharma companies to discover innovations that they simply cannot today. It will enable more competition and even unlock new industries. In the pharmaceutical space, this will help to save more lives and improve health outcomes for patients around the world.
Erik Garcell is technical marketing manager at Classiq.
Filed Under: Data science, machine learning and AI