Intelligent Pharma
Molecular Modeling Services

Tools

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

    Discovering your pharmacology profiles

    PYTHIA is a standalone computational technology that predicts targets and indications for molecules and mixtures.

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  • Novel approach to lead optimization

    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.

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  • 2D Ligand-based virtual screening solution

    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.

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  • 3D Ligand-based virtual screening solution

    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.

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  • Receptor-based virtual screening solution

    Receptor-based virtual screening solution

    SELENE is a computational tool that identifies active molecules with the ability to bind to a receptor.

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  • Allosteric site detector

    Allosteric site detector

    HYPERION is a computational tool for detecting allosteric sites on a protein.

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  • A data mining solution for medicinal chemistry

    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.

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  • Computer-aided hit to lead optimization

    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. 

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  • 3rd Party Software

    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.