E4 collaborates in drug design and discovery thanks to the development of HPC infrastructures.

4 August 2021

The digital revolution we are experiencing is rapidly changing the world of industrial research and, especially, of medical and pharmaceutical research. The implementation of Artificial Intelligence (AI), Machine Learning (ML), the analysis of large amounts of data and the ever closer approach to the Exaflops calculation scale, allow to reduce investment risks and time to obtain personalized medicines, particularly in the neurodegenerative, oncology and genetic disease fields.

E4 is a member of the European LIGATE project (https://www.ligateproject.eu/), which has received funding from the European High-Performance Computing Join Undertaking, under the Grant Agreement No 956137 and from the MISE. LIGATE was created with the aim of improving the so-called “Computer-Aided Drug Design” (CADD), which means the design of new drugs. This is possible by improving both algorithms and software methods, co-designing the hardware components necessary to maximize efficiency, in order to make the most of the latest technologies of Exaflops-type supercomputing.

The objectives of the project can be summarized as follows:

• To develop a software platform ready for Exascale high performance computing systems (HPC), in order to respond promptly to future global pandemic crises.
• Validate CADD solutions on new problems of social interest.
• Validate the technologies introduced in CADD solutions such as AI or ML for cases of interest.

E4 will be involved in the co-design of the final solution, making available to the other partners of the project, through its laboratory, the know-how of the E4 staff and the prototypes, which to develop and test the software on, that will be produced from the earliest stages.

E4 will have to provide indications on which configurations allow the best results in terms of “Time to Solution” or “Energy to Solution “, using a co-design approach.

It is essential for E4 to participate in the project, not only to acquire the skills and solutions that will be developed in the pharmacological sector, but also to forge and strengthen ties with other partners and for the ethical value of this research, in a historical moment where we have all been affected by COVID effects and can realize how important is to have a definitive cure.

If you want to learn more, listen to the interview by Chelonia Applied Science to our Scientific Coordinator, Daniele Gregori, who explains in more detail the role of E4 within the project.

For more information contact us or go to the website https://www.ligateproject.eu/