Docking many ways

Flare™ Docking uses Lead Finder™ to provide you with detailed feedback on your new molecule designs, high enrichments in virtual screening and excellent pose prediction.

Use Flare Docking to tackle the flexibility of the protein active site with ensemble docking run on multiple protein conformations, and easily predict the binding pose and interactions of covalent inhibitors choosing your preferred covalent warhead.

Request recording of webinar 'Streamline the design of covalent inhibitors'

• Predict the 3D structure of non-covalently bound protein-ligand complexes by docking a flexible ligand to a static protein structure
• Dock covalent ligands known to bind to a particular residue in the protein, using a variety of reactive warheads
• Dock covalent and non-covalent ligands to multiple protein structures in one experiment
• Use a ligand template to seed a docking of multiple ligands that share a common substructure, ultimately leading to better docking results
• Set docking constraints to bias results to include specific protein-ligand interactions, such as H-bonds, protein metals, pi-stacking, pi-cation, or salt-bridges
• Dock hundreds of compounds in parallel using Cresset Engine Broker™
• Rapidly assess new molecule designs for their fit to the protein active site