Computational chemists

Meaningful computational results that inform molecule design

In a discovery program, computational chemistry often sits at the interface between medicinal chemistry and biology. In order to be as effective as possible you need access to a range of outstanding tools to develop homology models, run virtual screens and analyze activity data from screening biology.

Our comprehensive solutions for ligand- and structure-based design are based on leading edge science that focuses on shape and electrostatics giving you deep insights into molecular recognition and ligand binding. 

  • Outstanding science 
  • Flexible ligand- and structure-based design environments
  • Intuitive, customizable user interfaces
  • High quality graphics
  • Integration through Python APIs

3D design and scoring

Forge™ is an expert ligand-based design environment for computational chemists, enabling you to construct detailed property profiles, including for activity and selectivity, carry out multi-parameter optimization, use electrostatics, shape, SAR information to guide design.

Flare™ offers a range of outstanding tools for structure-based design, including docking, activity prediction, protein ligand electrostatics, protein preparation, ligand-binding energetics, water placement and water stability calculations. The Flare interface and workflows are fully customizable through a Python API.

Electrostatic Complementarity

Develop predictive models

Forge is the ideal environment for building detailed hypotheses of the activity of your compounds. Forge offers a range of 3D-QSAR and Machine Learning regression and classification methods, enabling you to carry out in-depth analysis and develop insightful models.

Electrostatic Complementarity™ in Flare enables you to build predictive models of binding energies and activities based on an analysis of protein-ligand electrostatic interactions. This provides equivalent models to other leading methods at a fraction of the computational cost.

Library design

Design new focused libraries for your target with or without a protein structure

Forge enables you to compare a large number of potential structures against a template. The template can be generated in Forge even if a protein crystal structure is not available for your target. The alignment of compounds from thsi comparison can be used to build a compound library.

The ligand-based virtual screening tool Blaze™ enables you to screen millions of compounds from your desktop in order to produce a library rich in compounds likely to have similar activity to your starting point.

PickR™ is an advanced method for selecting electrostatically diverse monomers for high quality libraries.

Virtual screening

Blaze offers large-scale ligand-based virtual screening. Quickly search millions of molecules from your corporate and commercial collections to provide your team with suggestions for structurally diverse compounds that can present the same molecular fields to the target. 

Virtually screen up to a few 1,000 compounds using the LeadFinder™ docking engine, a component of our structure-based design solution, Flare.

Transfer your results to Forge to re-score them by electrostatic/shape similarity towards known active molecules, by QSAR model predictions, or to add data from bespoke models or services. 

Bioisostere replacement

Swap scaffolds or R-groups for biologically equivalent alternatives in order to enhance activity, explore chemical space, or to escape IP or toxicity traps

Spark™ uses Cresset fields for advanced bioisostere replacement and R-group exploration. Suggestions returned by Spark are scored by their shape and field similarity, which gives excellent insight into biological properties and activity. Our customers tell us it’s the best scaffold hopping tool they’ve used.

Try Spark on your project

Bespoke software and services

Projects often benefit from a fresh perspective or extra resources. Cresset Discovery Services can help you remove roadblocks and reach your next milestone faster.

Services offered include bridging resource gaps, collaboration on a specific project, development of bespoke software, and many more.

Contact us for a free confidential discussion

Try Cresset solutions on your project

Request a free software evaluation