Make rapid activity predictions using Electrostatic Complementarity™
“Our commitment to innovation sees the introduction of Electrostatic Complementarity (EC) to Flare. This ground-breaking new technique promises a radical change in new molecule design,” says Dr Mark Mackey, CSO at Cresset.
EC scores and maps provide rapid activity prediction with visual feedback on new molecule designs. Chemists will better understand ligand binding, structure-activity relationships and the ranking of new molecule designs. Based on Cresset’s polarizable XED force field, the EC calculation is fast and predictive.
New Python® API makes Flare massively extensible
“The new Python® API enables chemists to create their own workflows and automate common tasks making Flare easy to customize and extend,” says Dr Tim Cheeseright, Director of Products at Cresset.
The Python API gives full access to all of Flare’s capabilities, including the RDKit cheminformatics toolkit, plus Python modules for graphing, statistics, Jupyter® notebook integration and other features.
Major enhancements to workflow and usability
Flare V2 includes over 200 new and improved features covering usability, multi-parameter scoring, ensemble docking and more.
Computational, medicinal and synthetic chemists are encouraged to request a free evaluation of Flare.
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Flare V2 makes advanced structure-based design techniques, such as Electrostatic Complementarity, multiparametric scoring and Python scripting, accessible through an intuitive GUI.