High performance-oriented computer aided drug design approaches in the exascale era

Introduction In 2023, the first exascale supercomputer was opened to the public in the US. With a demonstrated 1.1 exaflops of performance, Frontier represents an unprecedented breakthrough in high performance computing (HPC). Currently, more (and more powerful) machines are being installed worldwide. Computer-aided drug design (CADD) is one of the fields of computational science that can greatly benefit from exascale computing for the benefit of the whole society. However, scaling CADD approaches to exploit exascale machines requires new algorithmic and software solutions.