Computational Chemistry

Modern tools to develop better drugs

Computational Chemistry

Computational chemistry plays an important role in modern life science R&D, particularly in the field of chemistry and drug design.

By utilizing advanced modeling and simulation techniques, this transformative field offers unparalleled predictive capabilities for understanding molecular properties and interactions with precision. From hit identification to lead optimization, we offer a comprehensive range of computational chemistry services that cover the full spectrum of modern drug discovery projects.

Computational chemistry plays a key role in modern life science R&D, particularly in the field of chemistry and drug design.

Data analysis and evaluation

Target, endogenous ligands, active molecules, PDBs,
homology models, ...
Mutation & Ala scanning data, ...

Virtual Screening Strategies

High-throughput Docking
Pharmacophore-based Screenings
Ligand-derived pharmacophoric model Binding site-derived pharmacophoric model
Fragment-based approach

Virtual Hit Selection

Binding Mode Analysis
Hit ranking (docking score, pharmacophore fit score) & clustering
Leadlikeness
Chemical tractability
IP consideration

Hit Purchase / Synthesis

Leveraging ligand-based and structure-based techniques to address unique challenges and provide tailored solutions

With SpiroChem, you gain access to a fully integrated drug discovery support system. Our computational chemistry expertise is seamlessly integrated within our multidisciplinary team, enabling us to deliver optimal results efficiently. Whether as a stand-alone service or as part of a larger project, our computational chemistry support is designed to accelerate your path to success.

We can enumerate virtual libraries for virtual screening, focused on particular chemotypes or based on other criteria such as similarity. We further refine these libraries based on chemical accessibility or other parameters relevant to the specific application and biological target.

Our infrastructure is equipped with hosted multi-core CPU/GPU servers, ensuring the security and confidentiality of your data. We use a commercial suite of modeling programs, complemented by state-of-the-art open-source programs, pipelining tools, and databases. This combination empowers us with great flexibility, allowing us to maximize our effectiveness and offer a diverse range of solutions to meet your specific needs.

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What our clients
say about us

As a reliable partner with a world-class team of chemistry experts, SpiroChem delivers high-quality solutions offering you the ‘best chance of being successful’

Testimonials

“SpiroChem services have been invaluable with lead optimization, starting with chemistry advice, following with compound synthesis, and finally reporting. We now have a more comprehensive understanding of the structure-activity relationship and a more solid foundation for our IP. The SpiroChem team are very efficient and deliver excellent quality on time, providing good value for money."