Abstract:

The purpose of this project is to develop data science methods and technologies for quantum computers to contribute to the battle of cancer. I aim to meet “Europe’s beating cancer” plan utilizing the intersection between data science, quantum computing, chemistry and health science. Data science methods are important tools for modern drug discovery. However, methods for classical computers are today far too expensive for extensive screening and development of design protocols for cancer drugs. Here quantum computers show huge potential, if the right developments are executed. Building on the strengths of quantum computers, I will design data science technologies for quantum-mechanical-based drug discovery. This will allow for a prediction of new drug candidates based on their chemical properties. My results will significantly advance the transition to quantum computing while addressing major societal challenges, such as cancer. By integrating multiple scientific disciplines, I aim to influence the fields of data science, chemistry and medicine. 
Reaching this goal requires the development of new quantum computer data science tools that are ideally suited to accommodate heavy transition metal complexes. Using heavy transition metals in cancer treatment provides important benefits but comes with the expense that chemical considerations must be accounted for, to accurately describe the chemistry happening in the cell when treating cancer with transition metals.  
My aim is to develop quantum computer algorithms that can describe light-activation in systems with both strong correlation and relativistic effects in biological environments and specialize in developing innovative drugs for light-induced chemotherapy using quantum computers. Light-induced molecules are particularly interesting for future healthcare since they can fulfill the goal of minimizing side effects caused by off-target reactions with biomolecules in the body. By activating drugs with light, I aim to enhance patients’ quality of life while also reducing healthcare costs by lowering the need for treating side effects. This intersection of quantum computing, health care and data science advance the field of photoinduced drug design by leveraging the capabilities of quantum computer. The first quantum-mechanical data science tool for drug discovery has the potential to be ground-breaking for the treatment of cancer, while still having an important social impact.