About Us

At Acellera, we focus on delivering state-of-the art applications for computational drug discovery. Our software is used by hundreds of users in academia and the pharmaceutical industry. Our latest development is PlayMolecule, the first platform to offer molecular dynamics and machine learning applications for drug discovery with a specific focus on drug design. In 2019, Acellera was selected as one of the Top30 AI Drug Discovery companies in the world.


Biogen Janssen Novartis Pfizer UCB


Enhance your drug discovery workflow with molecular dynamics (MD) and machine learning (ML).

Solutions to build, simulate and analyze your molecular systems.


An integrated platform for drug discovery using Acellera's state-of-the-art technologies in machine learning and molecular simulations.


Tailored consultancy services

Benefit from the expertise of our team solving the most challenging, computer-based drug discovery problems. Do you just need to run raw molecular dynamics? Or are you more interested in a detailed analysis, such as studying cryptic pockets or predicting the binding affinity of a series of ligands to your target receptor? Let us know more about your project and we will come back to you within 24 hours. We have the technology and the expertise that you need.


These are some comments from our clients.

  • ACEMD has provided a significant boost in performance, even a single GPU card out performs several hundred CPU-cores. With 10 cards we can easily generate microsecond level sampling in a few days.

  • ACEMD is an admirable molecular dynamics tool that clearly holds its promises.

  • My impression is good since the beginning, in a workstation with 4 GPUs we have the power of a small supercomputer.

  • The combination between ACEMD and a single GTX-780 helped us to understand discrete events happening between two metastable intermediates. The combination of MD simulations and experimental data was key to achieve our goal.