QC Designs a Different Molecule

Drug discovery is a complicated process of identifying a small molecule that can bind to a specific protein pocket and change disease progression by blocking (or enhancing) the activity of that protein. Not only does it have to interact with the protein in a favorable manner, but it also must have the properties that make it both bioavailable and pharmacologically sound. For example, the small molecule must meet many requirements, starting from simple ones (MW<500) to much more complex ones (PK/PD profile). Traditional approaches take years to find potential candidates, but PolarisQB’s landmark drug discovery platform uses a quantum computer to accelerate this process to a matter of months.

What is the fastest way to find the molecule with the right set of properties? Most currently available drugs are based on repeated wet-lab testing with multiple design cycles and incremental improvements, research that takes years.  In our proof of concept, Polarisqb was able to utilize Fujitsu’s Digital Annealer with our drug discovery pipeline to produce target molecules for Dengue fever. This combination of quantum-inspired computing, machine learning, and QM/MM approaches is 10,000 times faster than traditional drug design. Since then, Polarisqb has been using the D-Wave Quantum Annealer to shorten the discovery time lines in the triple negative breast cancer project with Auransa.

This speed allows us to search chemical spaces that are massive, numbering in the billions of potential molecules to be analyzed. For each target protein pocket, chemists design multi-billion structure chemical libraries. Because we start with a huge chemical space, it is more likely to include truly novel drug candidates, including those that would be difficult or impossible to predict with traditional approaches. We conduct computational experiments to test hypotheses, resulting in combinations of chemical features that make the small molecule a promising drug candidate. 

If you and your team have a small molecule of interest, we would like to use our quantum drug discovery platform to find ways to increase its activity and bioavailability. Together we can work to get the best candidates for clinical trials, making it more likely to have your new medicine on the market.