Computational Chemistry and Molecular Modeling

Cheminformatics, virtual screening and molecular modeling

Collaborating with Taros’ computational chemistry group puts profound chem- and bioinformatics, virtual screening and molecular modeling expertise at your fingertips. We routinely apply computer sciences in computational chemistry approaches, for example methods for structure-based drug design in case structural data of the target protein is available, or ligand-based drug design when structural information of the target is missing or not fully reliable. Our expertise also encompasses pharmacophore modeling, scaffold hopping and molecular de novo design. Most notably, our computational and medicinal chemists are working seaminglessly together in interactive molecular design sessions, in order to rapidly generate hypotheses for molecular drug designs that are immediately assessed in suitable in silico models before molecules are prioritized and selected for syntheses in our laboratories.

Our computational chemistry services include:

  • Chemo- and bioinformatics
  • Computer-Aided Drug Design (CADD)
  • Ligand-based Drug Design (LBDD)
  • Structure-based Drug Design (SBDD)
  • Fragment-based Drug Design (FBDD)
  • Virtual screening
  • Compound library design
  • Chemogenomics
  • Active site identification

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    design and synthesis of peptide and peptidomimetics within medicinal chemistry research

    In Medicinal Chemistry research, we are working with a broadly experienced team on all biomolecular targets from any gene family in any therapeutic area. Our expertise ranges…

    Parallel chemistry and combinatorial chemistry for compound libraries and high throughput experimentation

    High quality library design requires chemical creativity and profound synthesis knowledge to achieve the highest possible molecular diversity. Our efficient production process reduces…

    Looking for

    a computer-aided drug design team?

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    Taros computational chemistry expertise encompasses the whole spectrum of computer-aided drug design, from virtual screening to adaptive SAR analysis as well as molecular modelling to statistical forecasting.

    Great impact on medicinal chemistry and the overall drug discovery project

    At Taros we typically follow a multidimensional optimization (MDO) concept to avoid sequential testing and to address key issues in parallel and multi-objective screening cascades as early as possible, preventing optimization dead-ends and saving costs. The MDO concept allows us to assess in silico molecular properties and to prioritize molecular designs according to their highest likelihood of becoming successful clinical candidate molecules.

    • Our computational scientists always collaborate closely with our medicinal chemists as well as external partners and clients to solve project challenges and reduce project timelines.
    • Our proprietary project management software TarosGate® allows our scientist and clients to jointly analyse data and thereby provides support for informed selection of the next steps in the project.
    • We have a profound IT infrastructure which supports our cheminformatics and molecular modeling activities.
    route scouting & optimization

    Custom Synthesis

    As a leading Contract Research Organization in Europe, Taros provides valuable contract discovery for synthetic organic chemistry, chemical process development, and…

    therapeutic areas

    Indications and Gene Families

    We provide expertise on G-protein coupled receptors, nuclear (hormone) receptors, enzymes and transporters, ion channels, as well as protein-protein interactions and…

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    Looks interesting?

    As a leading CRO in Europe, Taros provides comprehensive drug discovery chemistry services for large Pharma and Biotech corporations as well as for Research Institutes and Academia

    Our experienced chemists practice a pragmatic culture and customer-centric approach in order to exceed project expectations and, despite challenges, bridge very narrow timelines. They are trained to consider economic, safety and ecological boundaries and conditions laid out for all stages of the project.