Computational Chemistry and Molecular Modeling

Cheminformatics, virtual screening and molecular modeling

Collaborating with our 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. Our computational and medicinal chemists are working seaminglessly together in interactive molecular design sessions 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:

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?

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.


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…

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.
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