Flare™ 1.0 is released and available for evaluation! Flare is designed to bring you new insights for structure-based design in a modern, easy to use interface that provides a framework for future growth. Flare combines the best of Cresset research with cutting edge methods from academia and selected commercial partners to give you a deeper understanding of protein-ligand complexes that will inform and improve new molecule design.
The Flare GUI includes ligand and protein windows that enable you to create and browse through the structures that are important to you.
New methods for understanding your protein-ligand system
Key new technology available in Flare 1.0:
- Visualize the electrostatics of the protein active site using protein interaction potentials
- Calculate the positions and stability of water in apo and liganded proteins using 3D-RISM
- Understand the energetics of ligand binding using the WaterSwap technique.
Protein active site electrostatics, visualized through protein interaction potentials clearly indicate areas of favorable ligand binding such as the electron rich pyrrolo-pyrimidine hinge binding motif in this PERK kinase inhibitor (PDB 4G31).
Robust enabling capabilities
Robust enabling capabilities support the new technology in Flare, providing you with:
- Protein preparation
- Ligand docking
- Minimization using the XED force field.
Docking experiments in Flare are easily configured using one of the preset settings or can be customized with advanced options.
Flare has a logical menu structure using the ‘tabbed’ menu system to provide functionality that is easy to find and use. We’ve extended the approach to experiment setup that we have developed in our ligand-based tools to enable you to rapidly start a new experiment with a set of reliable default parameters or customize and save your own for future use.
The tabbed menu structure enables rapid identification of the functionality that you desire. For example the View tab contains functions related to the 3D view of the molecules such as the options to enable full screen mode or stereo mode
Try Flare for new insights
Flare is a new generation of structure-based design applications designed to give you new insights into your small molecule discovery project.