Software and discovery services for a wide range of biological challenges

Computational chemistry often sits at the interface between biology and medicinal chemistry. Cresset Discovery Services can provide outsourced computational chemistry services to help you design new compounds based on your biological understanding.

Our software solutions help structural biologists understand the biological structures and the pharmacology and activity of the systems they're working on.

  • Understand the molecular biology of your therapeutic target
  • Model protein interactions and visualize key molecular features
  • Rationalise the biological behaviour of a set of compounds
  • Identify new compounds with the same biological properties
  • Bridge to new chemistry

Outsourced comp chem services

Cresset Discovery Services provides computational solutions to biological problems. Our scientists work on your project to help you remove obstacles, gain a fresh perspective, save time and money and improve discovery performance.

Contact us for a free, confidential discussion

Model biologics and small molecule chemistry

Flare™ is a powerful platform for visualization and analysis of protein structures and interactions. Forge™ extends the range into the detailed analysis of biological data alongside ligand design.

Cresset software is underpinned by the XED force field, which uses a combination of shape and electrostatics to calculate molecular interactions. It has proven effective in calculations ranging from the electrostatics of heterocyclic rings, to modeling GPCRs and viruses.

Design new chemical structures

Small molecule therapeutics mimic the biological properties of a hormone, an enzyme substrate or an existing ligand. 

Flare, Forge and Spark™ combine to provide the most powerful molecular design environment available.

Run a virtual screen

Blaze™ can be used to run a virtual screen to find new chemistry with similar biology. For example, you can run a screen to replace a peptide with a non-peptide or avoid known ADME/Tox issues.

Cresset curates a database of more than 20 million commercially available compounds to kick start your project or quickly identify a back-up series. You can also use Blaze to perform screens on your proprietary compounds.

Scaffold hop

Spark uses electrostatics and shape to find biologically equivalent replacement moieties for your compounds. This is a great way of moving between chemical classes e.g., to gain freedom to operate from an IP perspective or to identify a back-up series.

Rationalize your SAR

Activity Atlas™ shows you all of your SAR project data in a single picture. This helps you guide the direction of your project, showing you which areas of chemistry have not yet been fully explored. It also helps you to see the features that active molecules have in common.

Regions already explored for electrostatics (left), shape (center), hydrophobics (right).

Try Cresset solutions on your project

Request a free software evaluation