In June 2017, Accenture Labs, quantum software firm 1QBit, and biotechnology company Biogen collaborated to develop a first-of-its-kind quantum-enabled molecular comparison application. This innovative solution aimed to significantly improve advanced molecular design to accelerate drug discovery for complex neurological conditions including multiple sclerosis, Alzheimer’s, Parkinson’s, and Lou Gehrig’s Disease.

The Drug Discovery Challenge

Pharmaceutical companies like Biogen face significant challenges in the drug discovery process, particularly in the early phases of molecular design. Traditional computational methods used to review molecule matches and predict therapeutic effects were computationally intensive and provided limited insights into molecular structures and their interactions.

Molecular comparison is a crucial step in drug discovery where scientists analyze structural similarities between molecules to identify potential therapeutic candidates. The existing methods provided only basic similarity scores without detailed information about why molecules matched or their shared characteristics. This limited researchers’ ability to make informed decisions about which molecular structures to pursue for further development.

Additionally, the discovery process for treatments targeting complex neurological conditions is particularly challenging due to the intricacy of the central nervous system and the multifaceted nature of these diseases. These challenges result in lengthy development timelines and high costs, with neurological drug discovery often taking over a decade from concept to market.

The partners developed a quantum-enabled molecular comparison application that leveraged 1QBit’s Graph-Based Molecular Similarity (GMS) method. This innovative approach was formulated as a quadratic unconstrained binary optimization (QUBO) problem, making it suitable for quantum computing.

The solution enhanced Biogen’s existing molecule comparison methods with quantum capabilities, allowing scientists to not only determine how similar molecules are but also to understand exactly how, where, and why molecular bonds matched. This provided deeper contextual information and better insights into shared molecular traits that could potentially accelerate the drug discovery process.

While full-scale quantum computing hardware was not yet commercially available, the application was designed to leverage today’s high-performance computing power while being ready to take advantage of quantum computers as they matured. The quantum-inspired algorithms delivered superior results compared to classical methods even when running on conventional hardware, with the promise of even greater performance as quantum technology advanced.

Implementation

The implementation began with researchers at Accenture Labs collaborating with 1QBit to adapt their pre-developed structural molecular comparison algorithm and cloud-based API to include Biogen’s additional pharmacophore requirements.

In just over two months, the partnership progressed from an exploratory conversation about quantum business experimentation to a proof of concept that validated the quantum computing molecule comparison approach. This rapid development culminated in an enterprise-ready, quantum-enabled application with transparent processes that provided molecular comparison results with deeper insights about shared traits.

The implementation focused on practical integration with Biogen’s existing research workflows. The system was designed to complement traditional molecular comparison methods, using the conventional approach to run initial comparisons on millions of molecules and then employing the quantum-enabled application to dive deeper into the most promising candidates.

Results and Business Impact

The quantum-enabled method for molecular comparison demonstrated significant improvements over existing methods, providing scientists with more detailed information about molecular similarities. The application verified that the quantum-enabled approach was as good as or better than existing methods, confirming quantum computing’s potential to transform pharmaceutical research and development.

According to Govinda Bhisetti, Head of Computational Chemistry at Biogen, the solution made it “possible to rapidly pilot and deploy a quantum-enabled application that has the potential to enable us to bring medicines to people faster” . 1QBit The enhanced molecular comparison capabilities allowed researchers to see exactly how and why molecular bonds matched, offering better insights to expedite drug discovery for complex neurological conditions.

The business impact extended beyond improved scientific insights to include significant efficiency gains. By enabling more accurate initial molecular comparisons, the solution reduced the expenses associated with screening different molecules for pharmaceutical use. This created a distinct competitive advantage through reduced time to market and cost savings.

Future Directions

Building on the success of this collaboration, the partners established plans to further advance quantum computing applications in drug discovery. Accenture aimed to scale quantum computing use in molecular matching while continuing to improve speed and effectiveness of the solution.

As quantum computers became more sophisticated, the partners anticipated even greater benefits for pharmaceutical research. The quantum-enabled application was designed to deliver increasingly valuable insights as quantum hardware capabilities matured, potentially enabling comparisons of much larger molecules and opening the door for more pharmaceutical advancements.

The successful implementation of this quantum-enabled solution also laid the groundwork for exploring additional quantum computing applications in the pharmaceutical industry. Accenture and 1QBit continued to collaborate on other classes of problems that could benefit from quantum approaches, such as image analysis and interpretation, all directed towards improving the speed and effectiveness of developing new medicines.