How Quantum Annealers Break Drug Discovery’s Billion-Molecule Barrier
Key Highlights
- Quantum annealers are used to reframe drug discovery as a large-scale optimization problem, vastly expanding the search space.
- Traditional computational tools are limited by a ceiling in molecule analysis, which quantum computing aims to surpass.
- Polaris Quantum Biotech's platform is already operational, demonstrating practical applications of quantum hardware in drug design.
How Quantum Computing Is Changing Drug Discovery
Based on an interview with Shahar Keinan
Six years ago, Shahar Keinan and her co-founder, Bill Shipman, were working at a computational drug design company called Cloud Pharmaceuticals when they kept running into the same problem. No matter how they approached the search for viable new drug molecules, the computational tools available to them, from classical high-performance computers to graphics processing unit (GPU)-accelerated pipelines, would stall at the same point. “We realized that the technology gets stuck,” Keinan says. “There's a ceiling on how many molecules you can look at, and no amount of additional computing power moves that ceiling.”
The limit wasn't raw processing speed; it was the search itself. Every drug begins as a molecule. The chemical space—the full set of all theoretically possible drug-like molecular structures—is often estimated to be on the order of 10 to the power of 60 compounds.[1] The best-equipped pharmaceutical research teams search around a billion of them (10 to the power of 9) at a time. “A billion compounds sounds like a large number,” Keinan says, “but it is a very small number in comparison to what your possibilities are.” There is a vast difference between the number of molecules that exist in the chemical space and the number of molecules researchers can examine using conventional workflows.
At its core, the problem is one of optimization: Every molecule candidate must simultaneously satisfy dozens of competing physical and chemical constraints, and identifying the strongest candidates across that vast space is exactly what iterative, step-by-step methods fail to do efficiently. So, Keinan and Shipman founded Polaris Quantum Biotech (PolarisQB) to build a different kind of tool. The company, where Keinan now serves as CEO, developed a drug design platform that runs on quantum annealers—a class of quantum hardware purpose-built for optimization—to search chemical space orders of magnitude larger than classical systems allow. The platform is operational and in use today.
In this blog, we detail how quantum annealers are transforming drug discovery by reframing it as a large‑scale optimization problem, enabling researchers to search chemical spaces far beyond classical limits and dramatically accelerating the identification of viable molecular candidates.
>>Read the entire article at Mouser
Sources
[1] https://pubmed.ncbi.nlm.nih.gov/8788213/; https://pubmed.ncbi.nlm.nih.gov/25687211/
