Contact us to find out more.
Contact us to find out more.
Flare provides new insights for structure-based design by integrating cutting edge approaches from Cresset with significant open source and commercial methods. Use Flare to:
- Gain vital knowledge of protein and ligand electrostatics to improve new molecule design
- Compare electrostatic patterns across a protein family to design more selective ligands
- Use the energetics of ligand binding to guide lead optimization
- Calculate the location and stability of water molecules in your protein
- Generate an optimal hydrophilic interaction pattern for your active site
- Design new molecules and dock them to your protein target
- Minimize your protein-ligand complex to achieve the optimal interaction for each compound.
Flare is an intuitive GUI available on Windows®, OS X® and Linux®.
Outstanding new methods for understanding your protein-ligand system
Protein interaction potentials to perfect molecule design
Flare uses the XED force field to calculate a detailed map of the electrostatic character of the protein active site. The interaction potentials provide you with vital knowledge of the fundamental processes that underlie ligand-protein binding, helping you to perfect the design of new molecules. Use protein interaction potentials to:
WaterSwap for ligand energetics
WaterSwap is a thermodynamic integration method for investigating ligand-protein energetics. It enables you to:
3D-RISM for water stability and positioning
The position and energetics of water molecules in and around the active site is of crucial importance in understanding ligand binding. Knowledge of which water molecules are tightly bound and which are energetically unfavorable can give valuable insights into structure-activity relationships and help you to decide where to place ligand atoms.
Cresset’s 3D-RISM analysis utilizes the advanced inter-molecular descriptions of the XED force field to give you a water analysis you can trust. Use 3D-RISM to:
Robust enabling capabilities to support new workflows
Lead Finder for protein-ligand docking
Lead Finder™ predicts the 3D structure of non-covalent and covalently bound protein-ligand complexes by docking a flexible ligand to a static protein structure.
The advanced functional forms in Lead Finder provide excellent pose prediction, detailed feedback on new molecule designs and high enrichments in virtual screening. Use Lead Finder to:
- Find novel leads through virtual screening
- Design focused libraries by screening large virtual compound sets
- Predict the 3D structures of active molecules
- Dock covalent and non-covalent ligands to your protein
- Rapidly assess new molecule designs for their fit to the protein active site.
XED force field, the foundation of success
Cresset’s proprietary XED force field is one of the most innovative molecular mechanics force fields in existence. XED uses off atom charges on electronegative atoms to give a more detailed representation of the charge density surrounding an atom, resulting in an improved description of molecular interactions.
The XED force field in Flare enables you to:
- Minimize ligands, proteins, water and their complexes in one force field
- Calculate detailed protein interaction potentials
- Derive water energetics in 3D-RISM using a force field that works well for proteins and ligands.
The XED force field provides a detailed description of molecular electrostatics through the use of off-atom center charges. Critical to the XED molecular mechanics approach is the ability to separate partial charges into π- and σ- components.