New projects supporting drug design in response to pandemics & HPC software for European key industries
The European High Performance Computing (EuroHPC) Joint Undertaking kicked off two new projects supporting the development of European exascale systems. LIGATE will make the most of European supercomputing capabilities to improve computer-aided drug design and support prompt reaction to worldwide pandemic crisis, while SCALABLE will drive innovation of European industries and support fundamental research thanks to improved computational fluid dynamics.
The project LIGATE (LIgand Generator and portable drug discovery platform AT Exascale) will integrate and co-design best in class European open-source components together with European Intellectual Properties. The aim is to keep worldwide European leadership on Computer-Aided Drug Design (CADD) solutions, exploiting today’s high-end supercomputers and tomorrow’s exascale resources, while fostering the European competitiveness in this field.
The proposed LIGATE solution will enable to deliver the result of a drug design campaign with the highest speed along with the highest accuracy. This predictability, together with the fully automation of the solution and the availability of the exascale system, will let run the full in silico drug discovery campaign in less than one day to respond promptly for example to worldwide pandemic crisis.
Since the evolution of HPC architectures is heading toward specialization and extreme heterogeneity, the LIGATE solution will focus also on code portability with the possibility to deploy the CADD platform on any available type of architecture in order not to have a legacy in the hardware. The project also plans to make the platform available and open to support the discovery a novel treatment to fight virus infections and multidrug-resistant bacteria.
Starting on 1st January 2021, the project LIGATE will run for a 3-year period with a funding of €5.9 million from Horizon 2020, the Research and Innovation funding programme of the EU. LIGATE is coordinated by the Italian SMEs Dompé Farmaceutici, which is also coordinating the EU-funded project Exscalate4COV. The Exscalate4COV consortium is well-known as having conducted the biggest supercomputing experiment ever done on the SARS-CoV-2 virus in order to find potential drugs to treat COVID-19.
In SCALABLE (SCAlable LAttice Boltzmann Leaps to Exascale), eminent industrials and academic partners will team up to improve the performance, scalability, and energy efficiency of an industrial LBM-based computational fluid dynamics (CFD) software. The project will directly benefit the European industry, while contributing to fundamental research.
Lattice Boltzmann methods (LBM) have already evolved to become trustworthy alternatives to conventional CFD. LBM is especially well suited to exploit advanced supercomputer architectures through vectorization, accelerators, and massive parallelization.
SCALABLE aims to make the most of two already existing CFD tools (waLBerla and LaBS, the ProLB software), breaking the silos between the scientific computing world and physical flow modelling world, to deliver improved efficiency and scalability for the upcoming European exascale systems.
Starting on 1st January 2021, the project SCALABLE will run for a 3-year period, with a Horizon 2020 funding of €3 million. As LIGATE, the project has been selected following the call H2020-JTI-EuroHPC-2019-1. SCALABLE is coordinated by CS Group-France and involves big European industrial stakeholders such as Renault and Airbus.
More information on the projects are available in the section Actions of our website.
The EuroHPC JU was established by Council Regulation (EU) 2018/1488 in 2018. 32 European countries are currently taking part in the initiative and pooling their resources with the EU and private partners to enable the EU to become a world leader in supercomputing.
The mission of the EuroHPC JU is to develop, deploy, extend and maintain an integrated world-class supercomputing and data infrastructure in the EU and to develop and support a highly competitive and innovative HPC ecosystem.
The EuroHPC JU aims at equipping the EU in 2021 with an infrastructure of petascale and precursor to exascale supercomputers, and developing the necessary technologies and applications for reaching full exascale capabilities around 2022 / 2023.