Computational Chemistry and Molecular Modeling

Collaborating with Taros’ computational chemistry group puts profound chem- and bioinformatics, virtual screening, and molecular modeling expertise at your fingertips

  • Computer-Aided Drug Design (CADD)
  • Chemo- and bioinformatics
  • Virtual screening
  • Ligand-based Drug Design (LBDD)
  • Structure-based Drug Design (SBDD)
  • Fragment-based Drug Design (FBDD)
  • Compound library design
  • Chemogenomics
  • Active site identification
We routinely apply computer sciences in computational chemistry approaches and apply methods for structure-based drug design, in case structural data of the target protein are available, and apply 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.
design and synthesis of peptide and peptidomimetics within medicinal chemistry research

Medicinal Chemistry

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

Parallel Chemistry and Compound Libraries

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

computer-aided drug design team to accelerate your drug discovery program?

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 rather to address in parallel and multi-objective screening cascades key issues as early as possible, avoiding 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 pilot plant manufacturing services to meet our clients’ needs at…

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 targeting RNA as a drug target. Our team explores…


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, despite challenges, bridging very narrow timelines. They are trained to consider economic, safety and ecological boundaries and conditions laid out for all stages of the project, starting from the development of synthetic routes to…