Spark™ finds biologically equivalent replacements for key moieties in your molecule and guides you through the process of growing and linking ligands. Whether your research goal is R-group exploration, patent busting or scaffold hopping, your results will include structures you have thought of yourself, plus new structures that make chemical sense and are totally unexpected.
Our customers tell us that Spark is the best scaffold hopping software they have ever used. Because Spark works in electrostatic and shape space 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.
Spark gives you a head start, letting you explore the likely results of your substitutions from the desktop before transferring your best ideas to the bench.
Use Spark to:
The easy to use interface quickly generates a range of novel molecules from an initial structure. Profiling and scoring help you choose the most innovative and tractable leads with the properties you need.
You can also ask Cresset Discovery Services consultants to run a proof of concept using Spark.
Spark is available on Windows®, macOS® and Linux®. It can be accessed as desktop applications and command lines and KNIME™ and Pipeline Pilot™ nodes.
|Spark GUI||Spark Project wizard||Spark region selector||Starter window in Spark|
|Spark Molecule Editor||Spark Constraints editor||Spark databases||Spark Database Updater|
|Advanced search options in Spark||Visualization of results in Spark||Multi-parameter optimization in Spark||Spark integration with Flare|