What computational chemistry services does Taros provide?

Taros provides computer-aided drug design, cheminformatics, bioinformatics, virtual screening, molecular modelling, compound-library design, chemogenomics and active-site analysis.

When is structure-based drug design suitable?

Structure-based drug design is suitable when a reliable experimental or predicted three-dimensional structure of the biological target is available and can be used to analyse binding interactions and guide molecular design.

Can Taros work without a reliable target structure?

Yes. Ligand-based methods can be used when structural information is unavailable or uncertain. These approaches can include pharmacophore modelling, similarity analysis, quantitative structure-activity relationships and scaffold hopping.

Does Taros perform virtual screening?

Yes. Virtual screening can be used to prioritise compounds from internal, customer or commercial collections before experimental testing, helping focus resources on the most promising candidates.

Can computational chemistry be combined with medicinal chemistry?

Yes. Computational and medicinal chemists can work iteratively so that design hypotheses are evaluated in silico, prioritised and then tested through synthesis and biological experiments.

What is fragment-based drug design?

Fragment-based drug design begins with small, low-molecular-weight compounds that bind to a target. Structural and computational analysis can then guide fragment growing, linking or merging to improve affinity and properties.

How does multidimensional optimisation support drug discovery?

Multidimensional optimisation considers potency, selectivity and relevant molecular properties together, helping teams avoid improving one parameter while creating unacceptable liabilities elsewhere.

What data should a customer provide for a computational chemistry project?

Helpful inputs include target structures or models, known ligands, assay data, compound structures, desired property criteria, available screening libraries and the specific scientific question the modelling should address.

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:

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

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…

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.

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…

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.

Frequently Asked Questions

What computational chemistry and molecular modelling services does Taros provide?

Taros provides computer-aided drug design and molecular modelling services including cheminformatics, bioinformatics, virtual screening, ligand-based and structure-based drug design, fragment-based drug design, pharmacophore modelling, scaffold hopping, chemogenomics, active-site identification and compound-library design. The approach is selected according to the available target, structural and ligand data.

When should structure-based or ligand-based drug design be used?

Structure-based drug design is generally used when reliable three-dimensional structural information is available for the biological target. Ligand-based methods are more suitable when the target structure is unavailable or insufficiently reliable, but information about active compounds is available. Taros can combine both approaches with virtual screening and medicinal chemistry to prioritise promising molecular designs.

How are computational predictions connected with experimental medicinal chemistry?

Taros computational scientists work closely with medicinal chemists to generate molecular-design hypotheses, assess them using appropriate in-silico models and prioritise compounds for laboratory synthesis. The team applies a multidimensional optimisation approach to evaluate several molecular properties in parallel, while Taros gate supports the joint review of project data and selection of subsequent steps.