By Carolyn Mathas
POLARISqb just received a Defense Advanced Research Project Agency (DARPA) award supporting the use of quantum computers to design drugs. The research contract is part of DARPA’s Imagining Practical Applications for a Quantum Tomorrow (IMPAQT) program.
In the three years that the company has tackled the challenges of molecule identification for drug design, they’ve achieved two important firsts: successfully building the first drug discovery pipeline using a quantum computer, and releasing the first ever quantum computing powered software-as-a-service (SaaS) for drug discovery, subscription-based Quantum-Aided Drug Design (QuADD).
The DARPA-funded project, “Quantum Computing Solutions for Inhibiting Protein-Protein Interactions for Emerging Threats,” is tasked with making a novel variational quantum algorithm (VQA) that can identify small molecules that inhibit protein-protein interactions (PPIs), a major challenge in drug design. The Ebola virus and cancer, for example, are both caused by PPIs. In this area of drug design, the targeted interface is large, it’s driven by hydrophobic interactions, flat, and without features, which combine to make it difficult to identify small molecules that are large enough to block a PPI yet small enough to be bioavailable. The VQA will identify these “hard to find” molecules, using only quantum-computing methods.
According to POLARISqb CEO, Dr. Shahar Keinan, “What’s really important here is how many molecules you can look at. Molecules must be able to be absorbed by the body, be stable in the body, and be non-toxic, and these molecules are difficult to find but are important properties that go into making the molecule a drug.”
“Because we’re looking within the chemical space, the number of molecules we search are huge—1030 molecules. Our competitors are not competing with us on quantum computing, they’re competing with us on designing drugs. Using a quantum computer, we look at 20 orders of magnitude more molecules than they do. So, we are faster than they are, but that’s not the real story. The real story is how many molecules you can test to find exactly the right molecule,” Dr. Keinan added.
The DARPA contract will allow the company to continue to expand their methods and translate them for use on different quantum computing architectures. The IMPAQT award will allow POLARISqb to explore solving novel challenges to existing chemistry problems that would take too long or cost too much to solve using classical hardware.
The POLARISqb approach is to translate the chemistry of drug design into a form that quantum computing can solve. Using a protein-binding pocket associated with a disease state, the company’s programs search that broad chemical space of 1030 molecules for preclinical drugs that are bioavailable, synthesizable, and complement the binding pocket. This approach is much more comprehensive than what conventional methods can access, which results set of molecules is more diverse and less biased. Time is also an important factor. Those that rely on conventional computing and iterative wet lab efforts, take more than three years to accomplish what POLARISqb can accomplish in just days on the QC-leveraged platform.
October 18, 2023