Quantum computational quantification of protein–ligand interactions

We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein–ligand interactions. The workflow combines the density matrix embedding theory (DMET) embedding procedure with the variational quantum eigensolver (VQE) approach for finding molecular electronic ground states. A series of β ‐secretase (BACE1) inhibitors is rank‐ordered using binding energy differences calculated on the latest superconducting transmon (IBM) and trapped‐ion (Quantinuum) noisy intermediate scale quantum (NISQ) devices. This is the first application of real quantum computers to the calculation of protein‐ligand binding energies. The results shed light on hardware and software requirements which would enable the application of NISQ algorithms in drug design. A simplified schematic of a prototypical, quantum‐classical workflow for rank‐ordering ligand binding affinities.