Quick, easy and accurate docking

Rapidly and easily dock to multiple protein conformations in a single experiment

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

This elegant workflow is easy to set-up, fast to run and gathers the results into a single set of poses that are easy to navigate

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
  • 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
  • Dock non-covalent ligands to your protein
  • 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.

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Docking to multiple proteins

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

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Explore further to see how Flare can add fresh insights into your structure-based design

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