Computable drug discovery

Developing the algorithms to automate drug discovery

About Us

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

  • 15 years of experience in computational chemistry.
  • 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.


Finding new binding poses for Pfizer with Molecular Dynamics.

We have collaborated with:

Software & Hardware

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

Build, simulate and analyze your target.


The desktop-size supercomputer.


One-click 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.