The EuroHPC project LIGATE brought together 11 partner institutions from both academia and industry to research and develop new high-performance solutions for drug discovery. The drug design process traditionally involves substantial human effort, and requires enormous compute capacities to manage and evaluate data sets comprising billions of molecules.
Of particular interest from a computational perspective are the docking, pose selection and scoring mechanisms which simulate how molecules interact within the human body’s complex biochemistry. In LIGATE – and particularly in work package 2 of the project led by the University of Innsbruck – a hardware-agnostic implementation of this workflow ready for European Tier-0 supercomputers was developed, and optimized both in terms of execution time as well as energy efficiency.
More detailed information is available on the project website.