Solutions

Medicinal chemists

Make your designs stand out quickly with these intelligent solutions for molecule design and optimization

Flare provides you with the tools to generate reliable alignments of multiple ligands. Cresset’s patented ligand comparison method, which aligns and scores molecules, generates biologically relevant c
Ligand alignment summary
When viewed in combination with 3D maps of protein electrostatics, Activity Atlas maps are a powerful way to get an in depth understanding of the SAR for your ligand series
When viewed in combination with 3D maps of protein electrostatics, Activity Atlas maps are a powerful way to get an in depth understanding of the SAR for your ligand series.
The different Activity Miner views to focus on different aspects of your SAR
The different Activity Miner views to focus on different aspects of your SAR
Field QSAR: prediction and interpretation
Field QSAR: prediction and interpretation
Top Pairs table
Activity Miner Top Pairs table
Understand the 3D shape and relationships of your active molecules and how they are involved in binding even when you don’t have structural information for your target

Efficiently and effectively design and prioritize new ligands for your target

Use Flare™ to efficiently and effectively design and prioritize new ligands for your target, with or without protein crystal structure information.

  • Ligand alignment to understand SAR and build models and pharmacophores
  • Creating effective 3D-QSAR models
  • Finding and understanding activity and selectivity cliffs in your SAR using the Activity Miner™ component of Flare
  • Understanding your SAR data at a glance using the Activity Atlas™ component of Flare
  • Generating realistic pharmacophores using the FieldTemplater™ component of Flare to create actionable 3D models of binding when you don’t have protein structure information
Flare provides you with the tools to generate reliable alignments of multiple ligands. Cresset’s patented ligand comparison method, which aligns and scores molecules, generates biologically relevant c
Ligand alignment summary
When viewed in combination with 3D maps of protein electrostatics, Activity Atlas maps are a powerful way to get an in depth understanding of the SAR for your ligand series
When viewed in combination with 3D maps of protein electrostatics, Activity Atlas maps are a powerful way to get an in depth understanding of the SAR for your ligand series.
The different Activity Miner views to focus on different aspects of your SAR
The different Activity Miner views to focus on different aspects of your SAR
Field QSAR: prediction and interpretation
Field QSAR: prediction and interpretation
Top Pairs table
Activity Miner Top Pairs table
Understand the 3D shape and relationships of your active molecules and how they are involved in binding even when you don’t have structural information for your target
Spark V10.5 GUI
Spark GUI
Spark integration with Forge™ and Flare™
Visualization of results in Spark
Spark advanced search options
Spark database updater
Spark databases
Spark constraint editor
Spark starter window
Spark region selector
Spark wizard
Spark Database Generator

Generate highly innovative ideas for your project to explore chemical space and escape IP and toxicity traps

Our customers tell us that Spark™ is the best scaffold hopping and bioisostere replacement tool they have ever used.

  • Kick start your chemistry by quickly generating a a range of novel molecules from an intial structure
  • Find new R-groups from available chemistry using Spark's unrivalled output to ignite your chemistry creativity: whether your goal is R-group exploration, patent busting or IP finding, your results will include structures you have thought of yourself, plus new structures that make chemical sense and are totally unexpected
  • Simplify complex experiments, such as fragment linking, ligand growing, macrocyclization and water replacement, and use the wizard driven set-up to making them accessible to your whole team
  • Search your own chemical diversity for accessible bioisosteres from your compound collection or available reagents
Spark V10.5 GUI
Spark GUI
Spark integration with Forge™ and Flare™
Visualization of results in Spark
Spark advanced search options
Spark database updater
Spark databases
Spark constraint editor
Spark starter window
Spark region selector
Spark wizard
Spark Database Generator

Make better molecule design decisions and track compound synthesis from start to finish with ease

Cresset has partnered with Elixir Software to deliver Torx™: a visual, chemistry aware, web-based platform will inspire your discovery chemistry teams to work together and deliver faster

Demand driven resources

Cresset Discovery Services' expert computational chemists can help you remove roadblocks and reach your next milestone faster.

Flexible service packages mean that projects can range from a few days to ongoing collaborative work over the course of years. For your next project we can work alongside you from the ground up, giving you expert advice and guidance about how to accelerate your assets through the pipeline.

Medicinal chemistry

Cresset’s software provides us with intuitive molecule design, a powerful ability to understand SAR and design, plus a fresh way for generating novel and diverse structures for our projects.

Dr Kristian Birchall, Medical Research Council Technology, UK

We have had interesting and exciting results from Torch and Spark experiments which have led us to designing a novel entry inhibitor for HIV-1 with a new scaffold.

Dr Simon Cocklin, Assistant Professor of Biochemistry & Molecular Biology at Drexel University College of Medicine

Med chemists

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