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Docking many ways

Rapidly and easily dock your ligands from a choice of different experiments

Get detailed feedback on your new molecule designs, high enrichments in virtual screening and excellent pose prediction

Tackle the flexibility of the protein active site with ensemble docking run on multiple protein conformations

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'

Docking in Flare™ uses Lead Finder™ to provide excellent pose prediction and detailed feedback on new molecule designs.

  • Dock to multiple structures in one experiment
  • Set docking constraints to bias results to include specific protein-ligand interactions supported constraints: H-bonds, protein metals, pi-stacking, pi-cation, or salt-bridges
  • Predict the 3D structure of non-covalent 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
  • Use a ligand template to seed a docking of multiple ligands that share a common substructure, ultimately leading to better docking results
  • Dock hundreds of compounds in parallel using Cresset Engine Broker
  • Rapidly assess new molecule designs for their fit to the protein active site

Docking to single protein

Docking setup of multiple analogues to a single protein, displayed with a hydrophobicity surface

Docking to multiple proteins

Docking to multiple protein structures in a single experiment with concatenated results, displayed with the electrostatic surface of PDB 5HLW

Docking covalent inhibitors

Docking of a covalent inhibitor targeting Tyrosine, displayed with Electrostatic Complementary™ surface of PDB 4QDE

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