IT4Innovations National Supercomputing Center has joined the LIGATE project, which will use European supercomputing systems to improve computer-aided drug design. Ostrava's supercomputers will thus contribute their computing power, in rapid response to the global pandemic crisis.

The LIGATE project aims to maintain Europe's global leadership in Computer-Aided Drug Design (CADD) using current European state-of-the-art supercomputers and future exascale systems. The LIGATE project is coordinated by Dompé Farmaceutici in Italy, which is also the coordinator of the European Exscalate4COV project. The Exscalate4COV consortium is known for conducting the largest supercomputing experiment ever completed on the SARS-CoV-2 virus to find potential drugs to treat COVID-19 disease.

"The LIGATE project will enable the EXSCALATE platform tools to evaluate more than 1 trillion molecules in a single simulation by incorporating artificial intelligence and machine learning," explains Jan Martinovič, head of the Advanced Data Analysis and Simulation Lab and the Principal Investigator of the project at IT4Innovations. "In addition, machine learning will increase the quality of simulations," adds Branislav Jansík, IT4Innovations Supercomputing Services Director.

As part of the LIGATE project, IT4Innovations will deliver an enhanced set of HyperTools that enable large numbers of simulation tasks to be run efficiently on supercomputers. All updates to these tools will be available as open source, and can thus be used in other projects related to the efficient organisation of computation for solving scientific problems. "IT4Innovations will deploy the LIGATE solution on its supercomputing systems, including the Karolina supercomputer currently being installed. Thanks to computer-aided drug design, it will be possible to respond quickly to, for example, a global pandemic crisis in the future," added Jan Martinovič.

The LIGATE project started earlier this year and will be funded for the next three years by the EU's Horizon 2020 Framework Programme for Research and Innovation and the participating countries. It will be supported with a total of EUR 5.9 million.

This project has received funding from the European High Performance Computing Joint Undertaking under grant agreement No. 956137. The Joint Undertaking receives support from the European Union's Horizon 2020 Framework Programme for Research and Innovation, and Italy, Sweden, Austria, the Czech Republic, and Switzerland.