Flare™ for ligand and structure-based drug design

Through high-resolution 3D visualization and in-depth analysis of target structures and potential ligands, Flare enables users to optimize and prioritize new molecules efficiently and effectively

Flare for ligand based and structure based drug design

Accelerating small molecule discovery

Flare customers, typically computational and medicinal chemists across pharmaceuticals, biotechnology, academia, and other industries, value the platform as their ‘computational toolbox’. The software enables them to closely inspect the detail of their ligand-protein complexes, using a variety of methods to gain useful insights into their protein targets and ligand series. As our most feature-packed software package, both ligand-based and structure-based drug designers are supported to progress their lead optimization, with confidence.

By closely examining a wide portfolio of ideas and applying a large variety of methods, a large number of molecules can be reduced to a small collection, allowing only the very best molecules to be handed over for lab experiments. The outcome is not only a great reduction in time, energy, and lab resources, but also the greatest chances of success in later-stage drug development.

  • Support medicinal chemists in reaching results more efficiently
  • Progress lead optimization with confidence
  • Prioritize the best molecules to make
  • Visualize target structures and potential ligands with high-resolution 3D graphics
  • Develop a comprehensive understanding of molecular interactions and binding
  • Accurately predict the activity of congeneric ligands using cutting-edge Free Energy Perturbation (FEP) calculations
  • Build predictive QSAR models for activity and ADME properties
  • Gain an in-depth understanding of the SAR for your ligands

Structure-based drug design software components

With a variety of methods including docking and scoring, Electrostatic Complementarity™, molecular dynamics, pocket analysis, and water analysis (GIST and 3D-RISM), structure-based drug designers can gain new insights into protein-ligand binding. Based on established, proprietary methods around ligand and protein electrostatics, combined with the best of our own internal and open-source research, users are able to fully understand the features and interactions of their target structures.

Flare Python API

Thanks to the Python API, Flare features are fully customizable and expandable. Whether through developing your own extensions, or looking to include one of Cresset's pre-made extensions, Flare's Python integration opens up access to a full range of new functionality, and dedicated menus.

Licensing Flare

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