Towards computerized drug discovery

Molecular simulations and machine learning for drug discovery

About Us

Providing state-of-the-art solutions for computerized drug discovery.

  • 15 years of experience in computational drug discovery.
  • Strong record of scientific publications in top-tier journals.
  • Algorithms to cover all the key steps in the pipeline.
  • Technology as a service: We can do it for you.
  • Pioneers in molecular dynamics and machine learning.
  • Winners of the D3R Grand Challenge 4.
  • Top 30 AI Drug Discovery companies in the world.



Molecular dynamics (MD) and machine learning (ML) for faster drug design.

Solutions to build, simulate and analyze your molecular systems.


The online toolbox for computerized drug discovery.


Technology as a service

Benefit from our tools and expertise.

Skip the learning curve all together. We do it for you.

  • Accurate prediction of protein-ligand binding affinity.
  • Simulate your target with molecular dynamics.
  • Run docking and virtual screening campaigns.
  • Binding site prediction.
  • If it involves molecular dynamics, we can do it.


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.