Supercomputers and AI at the service of drug discovery

Andrea Beccari, Head of Discovery Platforms Dompé pharmaceuticals, talks about the origin of the most powerful intelligent platform for supercomputing in the world

Now the drug discovery can count on a new digital ally, EXSCALATE, an acronym for EXaSCale smArt pLatform Against paThogEns. It is one of the most powerful intelligent supercomputing platforms globally, capable of analyzing over 3 million molecules per second and exploiting a chemical library of over 500 billion compounds of pharmacological interest.

The idea for EXSCALATE was born in 2004 during a meeting on supercomputing applications to unexplored areas at the Cineca inter-university consortium. And it's not a coincidence that Cineca is the home of Marconi100, Europe's most powerful supercomputer for research and the ninth of the Top500 worldwide.

That meeting was the beginning of a new era: Dompé decided to invest in a platform for identifying new pharmacological molecules to be exploited before starting clinical trials on patients.

"The aim was not to exploit an existing technology but to develop a new one, from scratch. Our innovation was the use of a supercomputer with unprecedented computing power," says Andrea Beccari, Head of Discovery Platforms Dompé.

The company started collaborative research through simulations in a virtually infinite chemical space, including many types of evaluation such as toxicity analyses and possible side effects, working with Italian and European supercomputing centers. In this way, the entire drug discovery chain has been shortened, focusing on safer molecules with a better risk profile.

Over more than 15 years, the power of the hardware and software of supercomputers has increased to the so-called exascale (indicating a force capable of performing more than 18 million billion operations per second) through the optimization of networks and information flows, eliminating anything that slows down work times.

In December 2019, the Covid-19 pandemic hit Europe, and the Exscalate4Cov project was born. Coordinated by Dompé, it aims to harness the supercomputing resources of all EU countries and some of the continent's best life sciences research laboratories to fight pandemics more quickly and efficiently than before.

"A system like EXSCALATE had the benefit not to be a commercial product nor a line of academic research. It is not calibrated to obtain scientific publications but to give concrete and valuable answers - explains Beccari - With Covid-19, the platform has shown that it can quickly identify molecules that have the potential to reach the clinical phase, which has already been tested".

The speed and chemical space increase thanks to the use of quantum computers with capabilities beyond even exascale level and the introduction of cutting-edge technologies such as neuron chips. Now more complex simulations with even hundreds of molecular targets in parallel are being prepared, increasing the possibilities to find effective molecules and minimizing the risks of side effects.

"We brought molecule to clinical phase in 10 months from scratch thanks to the EXSCALATE platform, and that repays all the effort of these years. It is the dream of those who work in pharmacology and have the ambition to bring health solutions", Beccari underlines. "The reason why we work every day is precisely to provide new treatments for patients more quickly."