A central challenge in the design of targeted covalent drugs is predicting the reactivity of the reactive warhead, which is critical to balancing properties such as potency and selectivity. However, the quantum mechanical nature of warhead reactivity mechanisms prompts exploration on whether quantum computational approaches could prove fruitful for reactivity prediction. Our work seeks to exploit best from data-driven and quantum simulation approaches in making predictions about a series of chemical warheads, through capturing representations based on many-body electronic structures in a data-driven pipeline.

Sam Genway, Chief Scientist, Capgemini’s Quantum Lab, Capgemini