Our computer science department develops computational chemistry technologies and artificial intelligence to be used by our molecular modeling department to carry out clients´ research. Our technologies are designed to accelerate research in drug discovery and to meet the needs of the market.
Some clients are interested in using our technologies directly in addition to working with our computational department. If you would like to use our technologies, please contact our Sales and Business Development department.
Discovering your pharmacology profiles
PYTHIA is a standalone computational technology that predicts targets and indications for molecules and mixtures.Download PDF
Novel approach to lead optimization
Mobius fosters interactions between computational and medicinal chemistry to produce a novel approach to address the challenges of lead optimization and enables faster identification of potential drug candidates. This technology exploits the chemical information represented in in-silico models and the discovery scientist´s intuition for multi-criteria optimization.Download PDF
2D Ligand-based virtual screening solution
PEGASUS is a computational tool that identifies active molecules that are structurally similar to a molecule with a specific function.Download PDF
3D Ligand-based virtual screening solution
HERCULES is a computational tool that identifies non-structural analogues of a reference compound with similar biological activity but different chemical structure.Download PDF
Receptor-based virtual screening solution
SELENE is a computational tool that identifies active molecules with the ability to bind to a receptor.Download PDF
Allosteric site detector
HYPERION is a computational tool for detecting allosteric sites on a protein.Download PDF
A data mining solution for medicinal chemistry
MEDEA is a data mining solution for the identification of biological pattern and the prediction of biological properties.Download PDF
Computer-aided hit to lead optimization
CHIRON is a technology used for accelerating molecular optimization. It determines compounds possessing the desired properties with a faster, less rigorous experimentation and synthesis processes.Download PDF
3rd Party Software
3rd party software used regularly includes Phase for pharmacophore modeling; Charmm and Amber Force Field, which are used for molecular dynamics simulations; GAMESS for ab initio quantum chemistry; and ExPASy for bioinformatics.