Computational solutions for drug discovery

Cresset provides chemistry software and contract research services to the pharmaceutical, agrochemical, flavor, fragrance and chemical industries. Cresset’s patented molecular comparison methods enable chemists to design and optimize the best molecules for their projects. Computational, medicinal and research chemists use Cresset software to visualize electrostatics to make better chemistry decisions, analyse SAR data to pinpoint and understand activity and selectivity cliffs, build more comprehensive chemical libraries, run virtual screens from the desktop and scaffold hop to new series and non-obvious new IP. A team of highly experienced CADD scientists deliver drug discovery projects in all areas of ligand and structure-based drug design.

Products and services

Contract research

Flexible scientific consulting and contract research solutions for a wide variety of organizations using our innovative field-based chemistry software, our unique XED molecular mechanics force field, as well as more traditional approaches.

Project consulting

Cresset can contribute to your projects at various stages and to the degree that suits your needs. We can run whole lead discovery and optimization projects or just help you overcome obstacles in your path. We have successfully concluded many contract research and scientific consulting projects with our customers, many of whom have come back time and time again for additional services. Because Cresset’s technology can work with or without a structure of the target protein it can be used on the widest range of target classes. To discuss how we can help with your project, please contact us.

Software as a Service (SaaS)

If your team has plenty of chemistry expertise but not the technology, we can help bridge the gap by renting Blaze software to you through a secure cloud-based portal. You’ll have access to one of the most powerful screening technologies in the world, but you’ll only pay for what you need, and because we rent Blaze to you on a per-project basis you have the flexibility to complete your project in a timeline that works for you. Contact us to learn more about Software as a Service.

CompChem on Demand

Cresset’s computational chemistry experts can be hired on a daily basis to work for you as needed. Simply purchase the number of days you need and then call us to work for you anytime within the next year. This is a flexible way to gain Cresset’s expertise and complete difficult projects while ensuring a high value result for your company.

The Cresset experts have a wide variety of skills including:

  • Scaffold hopping.
  • Library design.
  • Ligand based virtual screening.
  • Fragment replacement.
  • Fragment growth.
  • SAR analysis including 3D QSAR using fields.
  • Patent analysis.
  • Lead optimization.
  • And much more.

Contact us for more details about CompChem on Demand.

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Effective ligand based virtual screening

Dramatically increase your wet screening hit rate at a fraction of the cost with a biologically intelligent search of chemical databases.

Blaze uses the shape and electrostatic character of known ligands to rapidly search large chemical collections for molecules with similar properties.  It is excellent for replacing peptides with non-peptides and steroids with non-steroids, as well as finding novel leads from screening hits or known drug structures.

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Discover new directions for your project using bioisosteres

Spark is an exciting and powerful way of generating novel and diverse structures for your project. Spark uses Cresset’s field technology to find biologically equivalent replacements for key moieties in your molecule, enabling you to find new structures in new chemical space.

Use Spark to optimize your leads and improve your IP position, or to switch scaffolds completely while retaining activity and minimizing ADME and toxicity issues.

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