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.


WE HAVE COLLABORATED WITH:


Software

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

Solutions to build, simulate and analyze your molecular systems.

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The online toolbox for computerized drug discovery.

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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.

Testimonials

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.

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