LIGATE - LIgand Generator and portable drug discovery platform AT Exascale

The COVID-19 pandemic demonstrates that a top priority for society, now and in the future, is to be able to respond quickly to diseases with effective treatments. Among the new tools that pharmaceutical industries and researchers have in their hands nowadays, there are the extensive computer simulations capable of evaluating in-silico the interaction between possible drugs and the target proteins. The central goal of the LIGATE project is to create and validate a leading application solution for drug discovery in High-Performance Computing (HPC) systems up to the exascale level. The overall project purpose is the automation of the drug design process, which is currently performed with substantial human effort throughout the different phases of the process: preparation of input parameters, management of data sets with billions of molecules, interaction with HPC queue management systems to handle jobs, and optimization of scoring function parameters and thresholds.