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Next generation HPC/QC in silico drug discovery platform for de novo design

Project description

Drug discovery goes quantum

Drug discovery and development is a laborious and costly process. Although thousands of compounds may be tested, only a small number that looks promising will be called for further study and a fraction of those will eventually enter the market. Molecular dynamics simulations can provide important information on protein and target interactions, assisting in the drug discovery process early on. Funded by the European Innovation Council (EIC), the ATLAS project will harness the power of quantum computing to build an in-silico platform for drug discovery. Researchers envisage a significant reduction in processing time and cost for the introduction of new candidate compounds in the clinic.


ATLAS is a powerful in silico drug discovery platform leveraging the latest advances in high-performance and quantum computing. The platform is the result of decades of research by leading experts in molecular dynamics. The technology is grounded on over 100 peer-reviewed papers and two ERC grants. Our beta code has gathered important accolades like the prestigious ATOS-Joseph Fourier prize and first place at the foremost rational drug design competition—the SAMPL challenge.

ATLAS can replace costly and laborious experiments. It can even run entire drug discovery campaigns in silico, reducing cycle times and cost by at least 50%. By 2027, we will have a 35-project portfolio, and the first ATLAS-generated compound will reach the clinic. Thereafter, our objective is to generate a new candidate every 18 months. That year, our team will surpass 50 people and we’ll expand into the US market. We aim at securing a leadership position in the nascent in-silico drug discovery market.


Net EU contribution
€ 2 500 000,00
75014 PARIS

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The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed.

Ile-de-France Ile-de-France Paris
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Total cost
€ 4 249 375,00