EXSCALATE: an Italian platform to accelerate the search for new drugs

In the search for new drugs, the most powerful (and economic) intelligent platform running on a supercomputer in the world is Italian-powered. The High Performance Computing, Structure-Based Drug Design System, or rather a calculation system capable of accelerating the search for new drugs, which is particularly useful in epidemics caused by pathogens, is unparalleled in the world today.

The features achieved by EXSCALATE (EXaSCale smArt pLatform Against paThogEns) represent a new record in this field: a "chemical library" of 500 billion molecules, up to 30 biological targets evaluated simultaneously, with a processing capacity of more than 3 million molecules a second and a screening cost for 1 billion molecules equivalent to 4,000 euro.

This result is the outcome of a public-private consortium, created within the European project ANTAREX - via a 3 million euro funding - within the H2020 Future and Emerging Technologies supercomputing program, which sees as pharmaceutical leader Dompé (an industrial partner for health applications) along with the Politecnico di Milano (the project coordinator and application acceleration partner) and CINECA (the technological partner that adapted the application to the Marconi supercomputer).

The EXSCALATE platform's first test field is the epidemiological crisis caused by the Zika virus, which to date is still lacking effective treatment. In this case EXSCALATE has identified molecules potentially capable of inhibiting 5 of the 7 viral proteins: NS5, NS1, NS2B/NS3, NS3 and the membrane protein. The most promising molecules identified through the Exscalate platform are now undergoing biological testing.

"This project is placed within the more general framework of urgent computing, or rather the simulations required by national and international bodies in order to obtain operational responses within the least time possible," adds Carlo Cavazzoni, HPC Cineca R&D Manager. "It will also soon benefit from further upgrading of the current European calculation infrastructure which, thanks to an investment of over 1 billion euro granted by the EuroHPC Joint Undertaking, will allow Europe to become one of the world's largest supercomputing leaders."

EXSCALATE can represent a model for scientific research and for the pharmaceutical industry: or rather, it can place the best European IT-engineering skills into a system with the most innovative pharmaceutical chemistry applied with the aim of making the most of Italian and European technological infrastructures. This opens up the possibility of reducing the path to important treatments for public health, while favouring the rapid availability of drug candidates that are evaluated in a very short time.