Spark integration takes Flare to the next level for Cresset
Drug discovery specialist Cresset has launched the latest version of its Flare platform which aims to unleash the potential of creative molecule design in the early drug discovery process.
The firm, based in Litlington, near Royston, is a leading provider of integrated in silico solutions for drug discovery and its technology streamlines and optimises the development of novel small molecules, unlocking new future treatment options for the benefit of patients.
It has announced the release of V9, the latest version of its Flare platform, for ligand-based and structure-based design, and this includes a full integration of Spark, Cresset’s bioisostere replacement solution.
Cresset says that the integration of Flare with Spark for the first time will enable the generation of more innovative ideas as part of the molecule design and development process, and expand the chemical space drug discovery scientists can operate in.
Flare users will be able to benefit from the wider range of capabilities made possible by this integration to generate 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 macrocyclization, 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. They 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, and enhanced Extension Manager to enable seamless installation and update of Cresset or customer-generated Python extensions.
Giovanna Tedesco, VP of products at 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.”
