Flare provides new insights for structure-based design by integrating cutting edge approaches from Cresset with significant open source and commercial methods.
Using Flare you will:
- Gain vital knowledge of the electrostatic environment of the active site of your protein
- Compare protein and ligands electrostatics to improve new molecule design
- Study how the electrostatic pattern of the active site varies across closely related proteins
- Use electrostatic patterns across a protein family to design more selective ligands
- Understand the locations and stability of water in your protein using 3D RISM based on XED and AMBER force fields
- Use energetically favourable water to influence the electrostatic properties of the active site and improve ligand design
- Design new molecules and dock them into the active using Lead Finder
- Find the energetic hotspots in your protein using the WaterSwap methodology.
Flare will be available for beta testing in early February. If you would like to get involved then please contact us.