Fast-tracked drug discovery tackles unmet medical needs
“We plan to start with the identification of novel broad-spectrum antiviral drugs, evaluating trillions of molecules against tens of viral functional targets.”
Across industry and science, there is an array of essential computing tasks that classical supercomputers struggle to solve. Examples of such complex problems include the optimisation of traffic flows and fundamental numerical problems in chemistry and physics for the development of new drugs and materials. It can take more than 13 years for a new drug to progress from the early discovery of compounds to clinical trials and regulatory approval. And that’s not even considering the very low success rate of this process: less than 10 % of clinical trials are successful, only 1 out of 5000 drugs makes it to market, and the marketed drugs are often only suitable for a portion of patients. This inefficiency and low success rate contribute to the extremely high cost of developing new drugs. The LIGATE project team banks on a new generation of artificial intelligence, modelling and simulations platforms to solve these problems. “We are leveraging the unprecedented availability of computational resources and advanced machine algorithms,” says Andrea Beccari, senior director and head of EXSCALATE at biopharmaceutical company Dompé farmaceutici. “Our objective is to build a fully integrated drug design HPC platform, not for coding experts, but rather for the scientists who need it to test out their theories much faster.” The consortium members promise nothing short of “the highest speed and the highest accuracy” to users of their platform. In case of urgent computing needs – a situation researchers recently went through with COVID-19 – the system will even run in silico drug discovery campaigns in less than a day. Unlike current systems, LIGATE is able to consider all the complexity and systemic perturbations a disease produces. Another key advantage of such a platform is the reduced need for animal testing. “We plan to start with the identification of novel broad-spectrum antiviral drugs, evaluating trillions of molecules against tens of viral functional targets (helicase, polymerase, protease, etc.),” Beccari explains. “The best compounds will then be experimentally validated.” While full project results won’t be available before the end of 2023, breakthroughs from both ANTAREX – which identified a potent inhibitor for the Zika virus – and EXSCALATE4CoV – which validated the osteoporosis drug raloxifene as an effective treatment for inflammatory processes induced by COVID-19 – certainly promise great things to come.
Keywords
LIGATE, HPC, High Performance Computing, Supercomputer, technologies, digital sovereignty, quantum computing, innovation, green computing, energy-efficient, skills, SMEs