This release of Flare delivers new and improved science and features to computational and medicinal chemists, to increase the efficiency and effectiveness of molecule design:
- New pocket detection and analysis method to find and characterize potential druggable binding pockets when modeling new targets and lead series
- User-friendly interface to Quantum Mechanics calculations on ligands
- New library enumeration method to create in-silico libraries and arrays, choosing from pre-defined popular reactions, creating custom reactions or using a combination of the two
- 2D ligand-protein interaction maps for a simplified visualization of 2D ligand-protein contacts
- Significantly enhanced 3D graphics
“The new and improved science in Flare V6 ensures research chemists have a single, comprehensive molecular modeling solution, with dedicated licensing levels for computational and medicinal chemists.” says Giovanna Tedesco, Head of Products.
“Enhancements to the docking and scoring, Free Energy Perturbation, Molecular Dynamics and QSAR methods further expand Flare capabilities for rational ligand design. This release also includes further improvements to the Flare GUI, so that users can generate even better high-resolution informative visualizations.”
Image: The new pocket detection method in Flare enables users to find and characterize potential druggable binding pockets.
