software
Spark™ for scaffold hopping and bioisosteric replacement
Generate highly innovative ideas for your project to explore chemical space and escape IP and toxicity traps
Chemical creativity starts here
Customers say Spark is the best scaffold hopping software they have ever used. The platform works in electrostatic and shape space so it can match the nature of your molecules better than any other tool. When you grow ligands into new space or link ligands from different regions of your protein active site, Spark gives you complete control. You can choose to be guided by your knowledge of existing ligands, your reagent availability, or by the ideal property profile.
Find the freedom to operate even in congested IP spaces, avoiding patent-related issues or expanding your own IP. Reduce the risk of late-stage attrition by replacing a functional group that is important for binding, but metabolically problematic. Spark’s multi-parametric optimization allows users to quickly select compounds based on their bioisosteric ‘fit’ and other properties including LogP (for optimal absorption), TPSA (for cell permeability), and molecular weight.
- Generate highly innovative ideas for your project
- Escape and expand chemical IP
- Reduce the risk of late-stage attrition
- Find the best R-groups from your reagents
- Grow a ligand into new space in your protein active site
- Join two ligands sitting in different regions of your protein active site
- Cyclize a molecule by joining two atoms with a linker
- Search for an R-group to displace a crystallographic water molecule near your ligand
- Prioritize the compounds that can be made easily in the lab
Scaffold hopping and bioisosteric replacement made simple
Molecule design scientists use Spark user-friendly wizards to generate innovative ideas to accelerate their lead discovery and optimization workflows, create novel IP, and escape ADMET traps. Spark lead-like compounds ideas can be profiled based on properties, and linked to compound availability.
Testimonials from Spark users
One of the compounds discovered with Spark is now our key lead against this target and further analogue synthesis is underway. Spark has certainly helped direct us towards some novel and very useful SAR on this occasion.
Laurent Rigoreau, Group Leader Medicinal Chemistry, Cancer Research Technology Discovery Laboratories
Great to see how this scaffold-hopping software has developed over the years and is being refined to take account of the real life problems facing medicinal chemists, in balancing synthetic accessibility and potency with the physicochemical properties required to produce drugs.
Barret Kalindjian, SBK Pharma Consultancy Services Ltd
A very valuable asset for the drug discovery toolbox.
Barret Kalindjian, SBK Pharma Consultancy Services Ltd
Forge and Spark are excellent programs for LBDD.
Dr. Prija Ponnan, Department of Chemistry, University of Delhi
Students who use Cresset tools tend to gain an affinity with a number of med-chem concepts far earlier than those who do strictly organic projects, for example using Spark to identify new frameworks that possess favorable properties and which can then be synthesized in the lab via a novel reaction.
Dr Raj Gosain, University of Southampton, UK