Quantum-Aided Drug Design

QuADD is a quantum computing-based drug design platform that quickly identifies a library of top candidate molecules for drug target binding pockets. In order to find a new preclinical lead, the first step is to build a library of several thousand small molecules. Traditionally, drug design involves wet lab testing that takes years, costs millions, and is limited to a narrow chemical space. With the power of quantum computing, QuADD is able to build highly diverse and customized libraries of optimized molecules in days.


How does QuADD achieve these results? QuADD’s novel approach translates the library building problem into an optimization problem that can be solved on a quantum annealing computer, shown in the figure above. Quantum annealing computers complete calculations more than 500x faster than conventional computers. This technology allows us to answer this question: Of all of the 1030 molecules in a theoretical chemical space of drug-like molecules, which are most optimal for this specific protein pocket and molecular properties (BBB permeability, solubility, toxicity, etc)? This question is much more broad than what can be asked in a wet lab, which is limited to molesules on hand, or what can be asked by CADD, which is limited to slow conventional computing. For example, QuADD’s Best-In-Class mode generates a library of molecules with optimal drug-like properties and similar binding profiles as the template but with distinct structural characteristics that maintain an appropriate degree of diversity. With this approach, Best-In-Class mode is ideal for searches in the periphery of intellectual property. 


There are three ways that your group can use QuADD for your drug design projects. With QuADD Subscription, your company’s team of computational chemists can use QuADD to interrogate several binding pockets and generate libraries through our secure, on-demand SaaS. If your group would prefer that POLARISqb computational chemists generate the libraries for you, we offer QuADD Rapid and QuADD Premium. QuADD Rapid returns a library of several thousand molecules in two weeks. QuADD Premium returns a smaller and more curated set of 20-200 molecules in three months.


The possibilities for our Quantum-Aided Drug Discovery platform continue to increase with our own research and development and the infusion of new data in the system. If your chemistry team is interested in how we can help you harness the power of quantum computing for your own research, please contact us today.