Cresset’s drug discovery tool unlocks the creative potential of molecule design

Cresset has released its Flare platform V9 for ligand-based and structure-based design to optimize and progress new molecules. The latest release includes the full integration of Spark^™, Cresset’s bioisostere replacement solution which works in electrostatic and shape space, enabling better matching of the molecule nature, and allowing creation of novel IP.

Flare users will be able to benefit from the range of capabilities brought by the integration of these cutting-edge tools. They can be used to generate highly innovative ideas for design projects, while enabling improved efficiencies with custom workflows and task automation via the Flare Python API.

Spark’s key features include scaffold hopping and R-group replacement, ligand macrocyclization, growing and docking, joining two ligands, water replacement, and access to the new ‘Linkers’ databases, for linker degrader design. This allows for even more creativity and streamlining of the small molecule discovery process, escaping ADMET issues and prioritizing the best compounds.

Other new and enhanced Flare features and methods are based on both the latest science, and important customer feedback. These include:

• Ensemble MM/GBSA on dynamics trajectories for binding free energy predictions
• Homology modeling
• New features for Dynamics and Flare FEP calculations
• JupyterLab integration to work with Flare Python API
• Enhanced Extension Manager to enable seamless installation and update of Cresset or customer-generated Python extensions

Giovanna Tedesco, VP of Products, Cresset, commented, “We are delighted to bring the latest version of Flare, for the first time incorporating the integration with Spark. Our customers say Spark is the best scaffold hopping software they have ever used, and it is favored by both medicinal and computational chemists for the great results it generates and its simplicity of use. Having Spark in Flare, gives Spark an API, which enables access to all the cutting-edge Spark features. It makes it very easy to set up custom workflows, (for example, to run a Spark search and automatically re-dock results, or score them with MM/GBSA) and integrate Spark in your own company’s workflow.”

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