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Workflow

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This diagram illustrates the key steps of the platform's workflow.


Stages:​

  • Site Radar: De novo prediction of ligand-protein binding sites from protein structure.
  • Site Selection: Binding sit selection based on co-crystallized ligands.
  • Site Map: Docking of molecular fragments (probes) within the binding site.
  • Scaffold Placement: Positioning of a given scaffold within the identified pocket.
  • Scaffold Generation: Generation of scaffold structures based on selected probes.
  • Periphery Generation: Generation of small-molecule structures based on the selected scaffold.

These stages guide the user through the molecular design process, from initial protein model upload to small-molecule structures generation.