At Eurofins Discovery, we offer a comprehensive suite of computational chemistry services to help accelerate the drug discovery process and gain valuable insights into drug candidates. Our experienced team of computational chemists leverages state-of-the-art software, artificial intelligence and computational tools to perform molecular simulations, identify potential drug candidates, and optimize drug properties. Our solutions are tailored to the specific needs of each client, with flexible engagement models, including full-time equivalents (FTEs) and fee-for-service options.
With our more than 40 years of experience in drug development, we’ve built an exceptional team including a computational chemistry group with a diverse background in computational methods for drug discovery and design, with extensive experience in diverse therapeutic areas that include oncology, immunology, and infectious diseases. Our scientists utilize both structure-based methods (X-ray, Cryo-EM, homology models) and ligand-based methods in collaboration with medicinal chemistry to contribute to hit discovery, lead identification, and lead optimization projects. Our team members routinely use these methods to virtually screen billions of compounds for hit discovery as well as to opportunistically explore new space during lead optimization.
What sets our team apart from competitors is our experience and our resources, with access to large and comprehensive proprietary library of datasets composed of time-tested currently available assays. Our library of resources allows us to offer tailored and cost-effective solutions. Our team leverages our proprietary datasets to provide unique insights to our clients, helping them make more informed decisions throughout the drug discovery process. We work effectively across disciplines, collaborating with medicinal chemistry to integrate, explore, and exploit project data, providing efficient means to explore novel chemical ideas.
Partner with us to take advantage of our expertise and our resources to accelerate your drug discovery program. With our computational chemistry services, you can reduce costs, increase efficiency, and accelerate the drug discovery process.
Advance Your Drug Discovery with Our Comprehensive Computational Chemistry Services
Key Areas
Virtual Screening
Two important and commonly used computational techniques in drug discovery to identify potential drug candidates are ligand-based and structure-based virtual screening.
SAFIRE: ADME Property Evaluation and Optimization
A common challenge in drug discovery and lead optimization is to proactively identify and avoid potential liabilities of compounds before synthesis.
Lead Hopping
Lead hopping, also known as scaffold hopping, is a technique used in drug discovery to identify new chemical entities with similar biological activity to a known lead compound, but with different chemical structures.
Docking
Docking is a computational method used in drug discovery to predict the binding orientation and affinity of small molecules to a target protein.
HTS Follow-Up
At the completion of an HTS campaign, the team must evaluate the hits and begin the lead identification process.
Questions? Contact Us
You can easily get in touch with a Eurofins Discovery Expert or get help from our Customer Service team. Reach out with questions, or to discuss your specific discovery challenges.
