Cresset releases Flare™ V10, the latest update to its agile ligand and structure-based drug design platform, featuring significant scientific enhancements for computational and medicinal chemists
The latest release includes significantly enhanced Free Energy Perturbation (FEP) calculations with the inclusion of Absolute FEP, Protein-protein docking, and Protein-Ligand Interaction Fingerprints (PLIF).
Flare V10 now includes Absolute Free Energy Perturbation Calculations, allowing precise predictions of ligand binding affinities without requiring structurally related molecules. Flare’s Absolute FEP implementation leverages the SOMD1 engine for fast, GPU-accelerated calculations.
Protein-Ligand Interaction Fingerprints (PLIF), helps analyze and cluster ligands based on their interaction patterns with proteins, providing insights into binding affinities.
Protein-protein docking predicts how two proteins interact to form a stable complex. The process leverages the JabberDock algorithm with Particle Swarm Optimization (PSO) to refine docking accuracy, making it useful for modeling dimers, peptide interactions, and multimeric assemblies.
Additional enhanced features include:
- Advanced QSAR Modeling including Gradient Boosting for improved accuracy
- Match3D for Protein Superposition ensuring accurate superposition for proteins with low sequence similarity
- Quantum Mechanics (QM) tools, including torsion scans, solution-phase minimization, and carbanion input support
- Spark™ enhancements, streamlining bioisosteric replacement workflows and result tracking
- FEP Graph Enhancements, including connectivity improvements and quality scoring for better visualization
- Molecular Dynamics upgrades, enabling restrained simulations, improved trajectory exports, and more flexible restart options.
Sofia Bariami, Flare Product Manager, Cresset, commented: “We are excited to introduce the latest release of Flare, which makes the integration of advanced methods into research workflows even easier. As digital transformation continues to reshape drug discovery, Flare empowers researchers with cutting-edge computational tools to accelerate innovation, improve accuracy, and drive smarter decision-making. Seamlessly perform Absolute Free Energy Calculations to identify potent compounds, analyze binding interactions with fingerprints, and conduct fast and accurate QSAR studies, all within a single, efficient workflow. These new features make Flare a more versatile tool, helping researchers make data-driven decisions with greater confidence and speed."
Read more about the new methods and features available in Flare V10 - https://cresset-group.com/about/news/flare-v10-released/
Flare V10 is available for evaluation upon request.
Media contact: Helen Johnstone, Senior Marketing Manager, Cresset; enquiries@cresset-group.com
About Cresset
Chemists in the world’s leading research organizations use Cresset solutions to discover, design, optimize, synthesize, and track the best small molecules. We are revolutionizing molecule design and cross-team communication, combining cutting-edge science with AI/ML to enable our customers to discover new compounds faster and more efficiently. Built from 20 years of computational chemistry innovation from solving customer challenges, we provide an unrivalled platform for discovery organizations to achieve scientific success. By harnessing digital transformation, Cresset’s trusted, cutting-edge solutions empower organizations to make informed decisions and design the molecules that matter.
