LIGATE

The LIGATE project aims to integrate and co-design best in class European open-source components together with proprietary (European) IPS (whose development has already been co-funded by previous H2020 projects such as line for Cineca EXSCALATE4COV) to keep worldwide leadership on Computer-Aided Drug Design (CADD) solutions exploiting today’s high-end supercomputers and tomorrow’s Exascale resources, fostering European competitiveness in this field.

The proposed LIGATE solution, in a fully integrated workflow, 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 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.

In accordance with its institutional mission, CINECA plays the role of a high technology bridge between the academic and research world towards industry and the  world of public administration The main goal of CINECA in LIGATE is to validate and deploy the Computer Aided Drug Design (CADD) solution on its systems, including the EuroHPC pre-exascale Leonardo system, and make it available to academic and industrial users. To reach these goals, CINECA will  expand its training program on HPC technology to eventually include the CADD solution. For industrial users, CINECA will also demonstrate the CADD solution by specific actions carried out by the Italian EuroHPC co-funded HPC Competence Centre (e.g. workshops on Drug Design targeting specifically industrial users). Moreover CINECA will offer to interested industrial users, support of the use of the CADD solution and the usage of its own HPC resources, including the pre-exascale Leonardo system.