Cresset releases the latest update to its agile ligand and structure-based drug design platform

Cresset has released its Flare™ platform V10, bringing enhanced scientific features for both 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).

The inclusion of Absolute Free Energy Perturbation Calculations in Flare V10 allows precise predictions of ligand binding affinities without requiring structurally related molecules. Flare’s Absolute FEP implementation leverages the SOMD engine for fast, GPU-accelerated calculations.

Protein-Ligand Interaction Fingerprints (PLIF), help 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.”

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