Unprecedented control over scaffold hopping searches with Spark V10.3

New fragment databases give 25% increase in available chemical space

Cambridge, UK – 30th October 2014 – Cresset, provider of computational chemistry software and services, announces the release of Spark V10.3 for scaffold hopping and R-group exploration. Spark finds biologically equivalent replacements for sections of an active molecule, generating new ideas and helping you escape patent or toxicity traps. New in this release:

  • Significantly improved viewing, analysis and sharing capabilities help identify compounds with the best balance between novelty, synthesizability and physical properties
  • 25% increase in the number of fragments, giving a greater opportunity to find new IP
  • New advanced filters ensure the drug-likeness of results and narrow the search to specific changes that interest you.

“Spark experiments return structures you have thought of yourself, plus new structures that make chemical sense and are totally unexpected,” says Dr Tim Cheeseright, Director of Products at Cresset. “This new release makes it significantly easier to evaluate and share your results. The new tile view lets you select and view the structures and properties that matter most to your project. Individual chemists can flag key results, add notes and share projects with team members.”

“Spark V10.3 gives users unprecedented control over scaffold and fragment searches,” adds Dr Mark Mackey, Chief Scientific Officer at Cresset. “You can focus your search by filtering on SMARTS patterns or physical properties, so that the results all have the physicochemical profile required by your project.

“In addition, we have enlarged the number of reagents for use in lead optimization and hit growing from 150,000 to over 590,000. This provides a rapid assessment of the synthetically available choices around a lead compound, increasing novelty and reducing the design time for new molecules.”

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Spark’s significantly improved results analysis helps you identify the best bioisostere for your project