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.

We 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
  • Improve discovery performance

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Model biologics and small molecule chemistry

Flare™ is used to visualize and analyze protein structures and interactions. Forge™ enables us to extend the range into the detailed analysis of biological data alongside ligand design.

Design new chemical structures

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

Cresset Discovery Services combines the use of Flare, Forge and Spark™ to provide the most powerful molecular design environment available.

Run a virtual screen

Blaze™ is used to run a virtual screen to find new chemistry with similar biology. For example, we run screens 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. Blaze can also be used to perform screens on your proprietary compounds.

Scaffold hop

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

Rationalize your SAR

Activity Atlas™ enables us to show 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. We can also use Activity Atlas to helps you to see the features that active molecules have in common.

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

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We help you reach your next milestone faster and more cost effectively

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Discovery Services