Introducing ATLAS

ATLAS is built upon over 20 years of academic research in the world most famous universities : UT at Austin, Washington University in the USA and Sorbonne University, CNRS and CNAM in France.

In the 80s the field of molecular simulation split into two groups:

One decided to simplify the laws of phyisics in order to be able to perform calculations with the available computing power.

We decided to stay as close to quantum physics as possible in order to perform the most accurate simulation possible, betting on the fact that the increase in computing power will eventually allow perfoming these complex calculations.

Today with the rise of GPU, cloud and exascale computing we provide both the most accurate and fastest calcuations

A unique software ecosystem to perfom free energy calculation, virtual screening of millions of compounds and lead optimization

ATLAS is the only software providing free energy calculation without requiring references. ATLAS provide excellent reliability, accuracy, consistency and speed thanks to HPC and cloud acceleration.


Works whatever the class of molecule : size, charges, etc.
Caculate the molecule free absolute energy

Does not rely on large databases of similar real molecules
Intuitive User Interface


Results on large library are obtained within a day.

Codes are compatibles with all present & future hardware accelerator:
Multi CPUs/GPUs,
 cloud, Exascale
Quantum Computing


Résults are obtained with an error of less than 1 kcal/mol with respect to reality.

Takes into account quantum effects
Interpretability of the results, including negative ones


In silico High Throughput Screening
ead Optimization
R&D Pipeline priorization
De Novo Design

Publications & Awards


ERC synergy
& ERC Starting