Flare™ provides fresh insights into structure-based design by integrating cutting edge approaches in an accessible and flexible user interface. Use Flare to:

Flare V2 new science and functionality


Protein and ligand electrostatics to perfect molecule design

Flare uses the XED force field to calculate a detailed map of the electrostatic character of the protein active site and your ligand. 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 and ligand electrostatics to:

Electrostatic complementarity map for PDB entry 4UIV illustrating areas where protein-ligand electrostatics are favorable (green) and where electrostatics could be improved (red).

Full protein interaction potential maps guide the placement of ligand atoms. Interaction fields can be mapped onto protein surfaces allowing quick and easy visual assessment of electrostatic trends across protein families.
Design new ligands

Designing new ligands in Flare gives you immediate feedback on electrostatic changes while viewing your molecule in the protein active site.

Electrostatic interaction potentials can reveal electrostatic trends in chemically divergent molecules.

Electrostatic complementarity surfaces can be generated for ligands, displaying areas where protein-ligand electrostatics are favorable (green) and areas where the ligand could be modified to improve protein-ligand binding (red).


Fast and interactive activity prediction

Predict activity by comparing the protein interaction potential with the electrostatic character of the ligand. Gain immediate feedback on where to optimize the ligand-protein interactions through a visual representation of the Electrostatic ComplementarityTM. With Electrostatic Complementarity you will:

Cresset’s innovative Electrostatic Complementarity TM scoring provides rapid feedback on new molecule designs. Green: Prefers ligand. Red: Prefers water.

Quick, easy and accurate docking

Predict the 3D structure of non-covalent bound protein-ligand complexes by docking a flexible ligand to a static protein structure.

Tackle the flexibility of the protein active site with ensemble docking run on multiple protein conformations. This elegant workflow is easy to set-up, fast to run and gathers the results into a single set of poses that are easy to navigate.

Docking in Flare uses Lead Finder™ to provide excellent pose prediction and detailed feedback on new molecule designs. Use it to:

Docking in Flare with Lead Finder Docking in Flare with Lead Finder
Multiple analogs docked to a single protein displayed with a hydrophobicity surface. Docking to multiple protein structures in a single experiment with concatenated results, displayed with the electrostatic surface of PDB 5HLW.

WaterSwap for ligand energetics

WaterSwap is a thermodynamic integration method for investigating ligand-protein energetics. It enables you to:

Green residues show where the ligand is gaining the most energy from interaction. Red residues show where water binding is preferred and represents opportunities to improve ligand design.

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:


Customize and automate your tasks using Python

PythonCreate your own workflows, automate your common tasks, expand Flare with Python modules and add custom menus using the Python API.

The Python API gives full access to all of Flare’s capabilities, including the RDKitTM cheminformatics toolkit. Use it to automate common tasks and customize the interface for your needs. Upgrade Flare with Python modules for graphing, statistics, Jupyter® notebook integration and much more.

Command line Python scripts allow simple automation and distribution of Flare calculations.

Python QtConsole
The Python console allows Python commands to be entered into Flare and displays their output inline as either text or images. This screenshot shows an example script which loads a series of SMILES strings through the RDKit SmilesParser, generates 3D conformations using the XED force field, docks them using Lead Finder and displays a scatter plot of the RDKit-computed Crippen logP against the binding ΔG computed by Lead Finder. The Flare Python API can be usefully combined with other Python modules to generate and analyze results.


A GUI for the 21st century

Ribbon menu

Actions are always visible.

 

 

Compare ligand-protein complexes

Easily compare ligand-protein complexes. In this case all available A2A crystal structures were loaded into the application and ligands automatically split out.

Focus on ligands

Flare has a dedicated table for your ligands. It calculates key physicochemical properties and enables you to combine them into a single multiparametric score. Ligands can be tagged, sorted and organized into custom groups. Use the Python API to add your own properties to the table, or create insightful graphs and plots.

Grid mode

Each ligand in Flare can be displayed in its associated protein in grid mode making comparisons between ligands or proteins straightforward.

Tell your story

The storyboard enables you to capture and communicate your insights into your ligands and proteins. Every snapshot can be custom titled, annotated with key points, and recalled into the main window.

Complex queries

Common picking actions on the ribbon give an extended picking widget that enables complex queries.

Detailed logging

Brief summary and detailed log text.

Brief summary and detailed log text for RISM.


Request your free evaluation

Flare is an intuitive GUI and a Python command line application, available on Windows®, macOS® and Linux®.
Request your free evaluation.