A remarkable success story of the current pandemic has been the speed with which safe and effective vaccines have been created and distributed to millions of people. However, despite this, it is concerning that we have very few effective drug treatments for people already suffering from COVID-19. This is in fact in line with the observation that due to long and expensive development costs the number of new drugs coming to market in the last few years has been in constant decline. Using experience gained in projects such as Exscalate4Cov, the LIGATE project will develop a CADD (Computer Aided Drug Design) infrastructure to accelerate the drug design process.
The LIGATE project aims to integrate and co-design best-in-class European open-source components together with proprietary (European) IP to keep worldwide leadership in CADD solutions exploiting today’s high-end supercomputers and tomorrow’s Exascale resources, fostering European competitiveness in this field.
The proposed LIGATE solution enables a drug design campaign to be delivered with the highest speed together with the highest accuracy by implementing the auto-tuning of the solution parameters to meet the time and resource constraints. This predictability, together with the full automation of the solution and the availability of the Exascale system, will allow the full in-silico drug discovery campaign to be run in less than one day to respond promptly, for example, to a worldwide pandemic crisis.
In the LIGATE project, CINECA aims to deploy leading-edge HPC systems, including the Leonardo pre-exascale system which is expected to provide a peak performance of 250PFlops. These systems will be used as a test-bench for LIGATE technologies and will evolve during the duration of the project towards the Exascale level.