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Schrodinger
MacroModel
LiveDesign
LigPrep Glide ConfGen
  1. Workflow
    Docking and ligand strain
    LiveDesign Glide LigPrep
    +2
    Docks the compounds with Glide. The docking pose are minimized to a local minimum and a conformational search is run to find the …
    schroedinger > Internal development > 22-4 > validated_models > Docking > Docking and ligand strain
    0
    schroedinger
  2. Workflow
    Docking and ligand strain
    LiveDesign Glide LigPrep
    +2
    Docks the compounds with Glide. The docking pose are minimized to a local minimum and a conformational search is run to find the …
    schroedinger > Internal development > 23-1 > Docking with core constraint
    0
    schroedinger
  3. Workflow
    Torsion_profiles
    Schrodinger MacroModel LigPrep
    +1
    Performes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. 22.2.4
    schroedinger > LiveDesign_models > Plotting > Torsion profiles
    0
    schroedinger
  4. Workflow
    Low energy conformations
    LiveDesign LigPrep MacroModel
    +2
    It runs a MacroModel or ConfGen conformational search on structures prepared with LigPrep. Optionally align them on a reference t…
    schroedinger > LiveDesign_models > Docking post-processing > Low energy conformations
    0
    schroedinger
  5. Workflow
    Torsion_profiles
    Schrodinger MacroModel LigPrep
    +1
    Performes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. 22.2.4
    schroedinger > Internal development > 22-4 > validated_models > Plotting > Torsion_profiles
    0
    schroedinger
  6. Workflow
    Binding pose strain
    LiveDesign MacroModel Schrodinger
    It minimizes the binding pose conformation to a local minimum and runs a conformational search to find the global minimum. The en…
    schroedinger > LiveDesign_models > Docking post-processing > Binding pose strain
    0
    schroedinger
  7. Workflow
    Docking and ligand strain
    LiveDesign Glide LigPrep
    +2
    Docks the compounds with Glide. The docking pose are minimized to a local minimum and a conformational search is run to find the …
    schroedinger > LiveDesign_models > Docking > Docking and ligand strain
    0
    schroedinger