Towards computerized

Drug discovery

Molecular simulations and machine learning for drug discovery

Towards computerized

Drug discovery

Molecular simulations and machine learning for drug discovery

Towards computerized drug discovery

Molecular simulations and machine learning for drug discovery

Software

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

ACEMD Platform

Solutions to build, simulate and analyze
your molecular systems. More

PlayMolecule

A repository of applications for drug discovery
based on ML and MD. More

Services

Acellera offers tailored consultancy services to solve 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.

Contact Us!

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.

P. K. Agarwal, Ph.D., ORNL
ACEMD is an admirable molecular dynamics tool that clearly holds its promises.

L. Gauthier, Ph.D., Sanofi
My impression is good since the beginning, in a workstation with 4 GPUs we have the power of a small supercomputer.

M. Ceccarelli, Ph.D., University of Cagliari
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.

A. Perálvarez, Ph.D., Universidad Autónoma de Barcelona