Flare™ is our exciting new structure-based design application due for release later this year. It is currently in beta test.
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
  • 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

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.

3D-RISM

Investigate water stability and placement, understand where to put ligand atoms and understand where not to go. Two methods:

  • XED based
  • AMBER based.

Robust enabling capabilities to support

new workflows

Lead Finder

Lead Finder™ is a protein-ligand docking tool for the virtual screening of molecules and quantitative evaluation of interactions between protein and ligands.

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.