Using quantum computing to improve molecular modelling in drug development

STFC Hartree Centre worked with AstraZeneca and Algorithmiq through the Hartree National Centre for Digital Innovation (HNCDI) programme to improve molecular modelling accuracy and accelerate drug development.

Challenge

Drug discovery and development is time-consuming, taking on average 10-15 years from drug discovery to market. Computational modelling of reaction pathways and mechanisms can help facilitate the synthesis of drug candidates and accelerate the development of new medicines for patients. To achieve this, we must understand how potential drug candidates behave at a molecular level by modelling interactions between protons and electrons. Because these components are so chaotic and rapid, modelling this accurately is resource-intensive, and currently only the movement of electrons is calculated, whereas proton behaviour is approximated. This reduces the quality and precision of collected data. However, quantum computers have the potential to calculate both proton and electron behaviour simultaneously very accurately.

Approach

Through the HNCDI programme, the Hartree Centre and IBM worked with global biopharmaceutical company AstraZeneca to utilise quantum computing. AstraZeneca developed a quantum computing framework that characterises both protons and electrons accurately. The team then collaborated to refine and optimise a quantum circuit capable of modelling the coupled electron-proton dynamics. Initially, the circuit was resource-intensive and too complex to fit into the current available hardware. The team sought assistance from Algorithmiq to improve on this by streamlining the circuit and significantly reducing its resource requirements. This collaboration also enabled more efficient data analysis by reducing calculation errors, improving the reliability of results. The circuit is now being tested on IBM quantum hardware.

Benefits

A more accurate characterisation of molecular interactions involved in drug synthesis will enable more efficient development of drug candidates going forward, saving time, resources and costs. Overcoming the challenge of modelling proton and electron behaviour represents a significant scientific advancement. It pushes the boundaries of computational capacity and demonstrates scalability in quantum computing frameworks, opening new avenues for innovation and problem-solving.

“The methods we have developed in this partnership have enabled further steps towards quantum utility in this important industry sector.”

Jason Crain, IBM Research