Molecular Modeling is widely used to design and virtually test small molecules, nucleic acids, peptides & proteins, transmembrane systems, etc.

Computer-Aided Molecule Design has become an invaluable component of Drug Discovery in the pharma & biotech industry as well as in public research laboratories.


HIT DISCOVERY : find the right drug for your protein target

We offer High-Throughput Virtual Screening to accelerate your Drug Discovery R&D. By scanning a database of more than 16 million drug-like compounds, we can provide you with a fully documented list of molecular hits for your biological target.

Our HIT DISCOVERY rapidly generates reliable results, yielding hits that bind to your target, providing new candidates or focused libraries… even if the target structure is not available! You can then easily order and screen these commercially available compounds to validate the in-silico results.

We can filter by physicochemical properties, ligand structure and/or target structure. Our integrative platform combines Molecular Dynamics simulations with rapid and accurate Molecular Docking.

Type of data, starting point of Target-based Approach

3D structure of target (X-Ray, NMR)
Target information
Binding site (known or unknown)

Type of data, starting point of Ligand-based Approach

Ligand structures and characteristics
Experimental data set for ligand


LEAD OPTIMIZATION: improve affinity and enhance specificity (i.e. to reduce off-target effects)

LEAD OPTIMIZATION is among the most important steps in Drug Development. Our service is dedicated to optimizing your molecules via select chemical modifications.

We can apply a full set of approaches such as Molecular Docking and Molecular Dynamics for the Target-based approach, or experimental data (e.g. IC50 or % inhibition) for the Ligand-based Approach.

(RE)POSITIONING : identify biological target(s) and find new applications

Give your molecule a second chance! Our (RE)POSITIONING approach can help you to identify new protein targets for your novel compounds or even for existing drugs.
This approach also predicts secondary effects.

Depending on the availability of structural information, a structure-based approach (Molecular Docking) or a ligand-based approach (Structural Homology Screening), through a database of known ligand-protein couples.

MECHANISM-OF-ACTION DISCOVERY: validate your hypothesis and reinforce your pipeline

Understanding the mode of action of your drug in biological systems will help you to critically validate your hypothesis, streamline your R&D processes and strengthen the impact of your projects.

Molecular Dynamics is the most sophisticated approach to elucidate molecular mechanisms of action. Accounting for atomic-level dynamics enables explicit solvation and protein/DNA/RNA flexibility, all of which can help you to better understand how your molecule works.