Success stories
#whenperformancematters
Dompè
HARNESSING TECHNOLOGY TO ACCELERATE THE DISCOVERY OF NEW DRUGS
Exscalate Tangible Chemical Space
Requirements
Designing and integrating a system capable of storing and efficiently managing the vast amounts of information essential for making the entire drug discovery process effective as its ultimate outcome. The ultimate goal was to ensure incredibly rapid results in a library of trillions of potential chemical structures. Traditional databases were not able to provide valid answers in terms of size, performance, and requirements, and the same held true for new non-traditional databases as they were primarily focused on unstructured data.
Solution
Storage cluster (4 x nodes) | MinIO SW managed S3 storage layer + GPU chemical cartridge
APPLICATION
The infrastructure created gives rise to the TCS – Tangible Chemical Space, the world’s largest virtual ligand library, capable of significantly reducing the time required for identifying active compounds suitable for the development of new drugs.
KNOW-HOW
Expertise in designing HPC clusters with experience in implementing high-performance components including GPU nodes, Mellanox NVIDIA connections, MariaDB ColumnStore; utilizing Intel compilers, configuring the management node, experience in cluster management, and specialized support for complex infrastructures.
ADVANTAGES
In the past, testing interactions between ligands and therapeutic targets within a dataset containing trillions of molecules would have taken months of work. However, thanks to the new TCS, these tasks have been reduced to a matter of minutes in terms of processing time.
The digital representation of billions of molecules allows for in silico simulations of vital pairings to guide the subsequent steps of research and significantly reduce the time between the study phase and obtaining useful results: the complete process for the release of a new drug is thus accelerated by 80%.
Thanks to the new infrastructure with capacities and efficiencies several orders of magnitude greater than what was previously available on the market, Exscalate is capable of rapidly identifying active compounds to combat diseases such as Covid.
Dompé Farmaceutici is a global bio-pharmaceutical company with a 130-year history of medical innovation. Originally established as the first pharmaceutical manufacturing laboratory in Milan, it has expanded its operations and become a global player in the primary care and bio-pharmaceutical sectors. The company’s research and development department is leveraging Exscalate, a virtual screening platform developed in collaboration with CINECA (Interuniversity Consortium for Automatic Computing in North-East Italy) and Politecnico di Milano. Exscalate is currently one of the most powerful platforms for supercomputing and artificial intelligence. The platform is at the core of Dompé’s R&D strategy for both international initiatives and industrial projects.
Dompé employs over 800 employees worldwide and maintains a commercial hub in the United States in the San Francisco Bay Area, as well as a research and development presence in Boston. Thanks to close collaboration with its technological partners, Dompé has implemented a customized optimization and design process that has led to astonishing performance and results in managing a database capable of storing several trillion molecules.
