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
- Study how the electrostatic pattern of the active site varies across closely related proteins
- Understand the locations and stability of water in your protein
- Use energetically favourable water to improve ligand design
- Design and dock new molecules
- Find the energetic hotspots in your protein.
Flare is an intuitive GUI available on Windows®, OS X® and Linux®.
Outstanding new methods
for understanding your protein-ligand system
Protein interaction potentials
Flare uses Cresset’s proprietary force field to calculate protein interaction potentials to:
- Reveal the inner electrostatics of the active site
- Understand the requirements for ligand binding
- See where your ligand is sub-optimal
- Compare ligand and protein electrostatics.
WaterSwap is a Monte Carlo technique for investigating ligand-protein interactions. It enables you to decompose binding energies down into per-residue components.
- Investigate energetics of ligand binding
- Find the hotspots on your protein
- Compare ligands
- Use for selectivity
- Understand water energetics
- See the ‘perfect’ interaction pattern.
Robust enabling capabilities to support
Minimization with the XED force field
The 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 accurate representation of the charge density surrounding an atom, resulting in an improved description of molecular interactions. Flare lets you minimize the:
- Ligand in the protein cavity
- Ligand and the protein cavity
- Ligand-protein complex.