Cresset’s Flare set to ignite drug discovery
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 offers a range of new functionalities for every computational or medicinal chemist and Cresset reckons it is a game-changer in the space.
The solution 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 while Protein-Ligand Interaction Fingerprints (PLIF), helps analyse 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 to refine docking accuracy, making it useful for modeling dimers, peptide interactions, and multimeric assemblies. There are a large number of additional enhanced features.
Sofia Bariami, Flare Product Manager, Cresset, said: “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.
“New features make Flare a more versatile tool, helping researchers make data-driven decisions with greater confidence and speed.”
Chemists in the world’s leading research organisations use Cresset solutions to discover, design, optimise, synthesise, and track the best small molecules. The company is regarded as revolutionising molecule design and cross-team communication, combining cutting-edge science with AI/ML to enable customers to discover new compounds faster and more efficiently.