Cresset, a provider of integrated in silico solutions for drug discovery announces the release of V9 - the latest version of its Flare platform for ligand-based and structure-based design, which includes a full integration of Spark, Cresset’s bioisostere replacement solution.
Cresset
Flare users will be able to benefit from the range of capabilities brought by this integration to generate highly innovative ideas for their design projects, while enabling improved efficiencies with custom workflows and task automation via the Flare Python API.
Key Spark features including scaffold hopping and R-group replacement, ligand macrocyclisation, growing and docking, joining two ligands, water replacement and access to the new ‘Linkers’ databases, for linker degrader design, allow even more creativity and streamlining of the small molecule discovery process.
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 modelling
- 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, said: “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 favoured 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.”