Solutions
Medicinal chemists
Make your designs stand out quickly, and share them easily with internal and external chemistry teams through our intelligent solutions for molecule design, optimization, and collaboration
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
- Find and understand activity and selectivity cliffs in your SAR using the Activity Miner™
- Understand your SAR data at a glance using the Activity Atlas™
- Generate realistic pharmacophores using the FieldTemplater™
- Enumerate your chemical libraries by choosing from a list of more than 50 popular synthetic chemistry reactions
- Identify the most active chemical structures with key desired properties through R-group decomposition and analysis
- Rapidly explore a single hit or lead compound and progress through the hit-to-lead progress, using Hit Expander
Generate highly innovative ideas
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: whether your goal is R-group exploration, patent busting or IP finding
- Simplify complex experiments, such as fragment linking, ligand growing, macrocyclization and water replacement
- Search your own chemical diversity for accessible bioisosteres from your compound collection or available reagents
Capture and share compounds, hypotheses and challenges
Cresset has partnered with Elixir Software to deliver Torx®, a visual, chemistry aware, cloud-based DMTA (design-make-test-analyze) platform.
- Connect with computational chemists in the DMTA cycle
- Track the status of all designs and compounds and share progress in real time
- Prioritize and assign compounds to internal and external collaborators
- Integrate with Flare or third-party tools such as CDD Vault®
- Plan experiments more efficiently, and prioritize and assign compounds
Inform next iteration of design using live project queries and analyses
Demand driven resources
Cresset Discovery's expert computational chemists can help you remove roadblocks and reach your next milestone faster.
Flexible consultancy 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