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Schrodinger
LiveDesign LigPrep MacroModel Glide AutoQSAR QikProp Shape screening Molecular Dynamics Epik
  1. Workflow
    Ligand property radar plot
    LiveDesign Schrodinger LigPrep
    Generates a radar plot of the QikProp properties selected in the workflow. 21.2.0 See more details on https://kni.me/w/Nlr7LyM6cj…
    schroedinger > LiveDesign_models > Plotting > Ligand property radar plot
    1
    schroedinger
  2. Workflow
    Atropisomerism
    LiveDesign LigPrep Schrodinger
    Detects atropisomers in input structures. Each rotatable bond is sampled, and energies are calculated. If the energy difference b…
    schroedinger > LiveDesign_models > ADME and molecular properties > Atropisomerism
    0
    schroedinger
  3. Workflow
    Ligand CNS desirability radar plot
    LiveDesign LigPrep Schrodinger
    Generates radar plots for the CNS desirability MPO properties. 21.2.0 See more details on https://kni.me/w/nn2lslpXDAMCcj6Y
    schroedinger > LiveDesign_models > Plotting > Ligand CNS desirability plot
    0
    schroedinger
  4. Workflow
    AutoQSAR
    LiveDesign Schrodinger AutoQSAR
    It reports predictions from an AutoQSAR model. 22.0.0
    schroedinger > Internal development > 22-3 > DeepAutoQSAR > DeepAutoQSAR - sdf
    0
    schroedinger
  5. Workflow
    AutoQSAR
    LiveDesign Schrodinger AutoQSAR
    It reports predictions from an AutoQSAR model. 22.0.0
    schroedinger > Internal development > 22-3 > DeepAutoQSAR > Diverse subset
    0
    schroedinger
  6. Workflow
    MM partial charges
    LiveDesign LigPrep Schrodinger
    Returns 3D structure of molecule with labels of partial charges on heavy atoms and polar hydrogen. Force field (OPLS) charges are…
    schroedinger > Internal development > 22-3 > DeepAutoQSAR > MM charges --- 0530 JK
    0
    schroedinger
  7. Workflow
    MM charges
    LiveDesign LigPrep Schrodinger
    Returns 3D structure with labels of partial charges on heavy atoms and polar hydrogen. Force field (MM) charges are applied. 22.2…
    schroedinger > Internal development > 22-3 > atom_charge_labels > MM charges --- 0525 JK
    0
    schroedinger
  8. Workflow
    MM partial charges
    LiveDesign LigPrep Schrodinger
    Returns 3D structure of molecule with labels of partial charges on heavy atoms and polar hydrogen. Force field (OPLS) charges are…
    schroedinger > Internal development > 22-3 > atom_charge_labels > MM charges --- 0530 JK
    0
    schroedinger
  9. Workflow
    NDDO charges
    LiveDesign LigPrep Schrodinger
    Returns 3D structure with labels of partial charges on heavy atoms and polar hydrogen. Semiempirical (NDDO) charges are applied. …
    schroedinger > Internal development > 22-3 > atom_charge_labels > NDDO charges --- 0525 JK
    0
    schroedinger
  10. Workflow
    NDDO partial charges
    LiveDesign LigPrep Schrodinger
    Returns 3D structure of molecule with labels of partial charges on heavy atoms and polar hydrogen. Semiempirical (NDDO) charges a…
    schroedinger > Internal development > 22-3 > atom_charge_labels > NDDO charges --- 0530 JK
    0
    schroedinger
  11. Workflow
    Docking and protein surface
    LiveDesign Glide LigPrep
    +2
    Docks the compounds with Glide. Also generates the protein surface and changes the rendering of the binding site (atoms displayed…
    schroedinger > Internal development > 22-4 > validated_models > Docking > Docking and protein surface
    0
    schroedinger
  12. Workflow
    Ligand alignment by shape with a flexible reference
    LiveDesign Shape screening LigPrep
    +1
    Aligns ligands on a reference structure treated flexibly as well, using Shape screening. [32102] 22.2.4
    schroedinger > Internal development > 22-4 > validated_models > Structure alignment > Ligand alignment by shape with a flexible reference
    0
    schroedinger
  13. Workflow
    Ligand CNS desirability range plot
    LiveDesign LigPrep Schrodinger
    Generates radar plots of the CNS desirability MPO properties calculated on the LiveReport compound structures and the number of r…
    schroedinger > LiveDesign_models > Plotting > Ligand CNS desirability range plot
    0
    schroedinger
  14. Workflow
    Cocrystallized ligands
    LiveDesign Protein preparation Schrodinger
    It prepares the structures and extracts the ligands. version 22.2.0 Find more information from https://kni.me/w/mzOKpZJYNPHZEPvU
    schroedinger > LiveDesign_models > Protein preparation and refinement > Cocrystallized ligands
    0
    schroedinger
  15. Workflow
    Torsion_profiles
    Schrodinger MacroModel LigPrep
    Performes a torsion scan for a defined dihedral using MacroModel and returns the energy profile. To define the dihedral, a smarts…
    schroedinger > Internal development > 22-3 > Torsion_scan > Torsion_profiles --- 0901 JK
    0
    schroedinger
  16. Workflow
    Ligand alignment with a pharmacophore
    LiveDesign LigPrep Phase pharmacophore
    +1
    Aligns the ligands against a pharmacophore hypothesis using Phase. [32396] 22.2.4
    schroedinger > Internal development > 22-4 > validated_models > Structure alignment > Ligand alignment with a pharmacophore
    0
    schroedinger
  17. Workflow
    Ligand alignment with a cocrystallized reference
    LiveDesign LigPrep Schrodinger
    It aligns the structures on a reference ligand kept rigid using align_ligands utility. [32358] 22.2.4 See more details on https:/…
    schroedinger > LiveDesign_models > Structure alignment > Ligand alignment with a cocrystallized reference
    0
    schroedinger
  18. 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
  19. Workflow
    Ensemble docking
    LiveDesign Glide LigPrep
    +1
    Docks the compounds with Glide in 2 binding site conformations and reports the binding site conformation where it scores the best…
    schroedinger > Internal development > 22-4 > validated_models > Docking > Ensemble docking
    0
    schroedinger
  20. Workflow
    Bioisostere replacement
    LiveDesign Schrodinger Library design
    Replaces functional groups of each input ligand with bioisosteres, generating all the single replacements, and creates a new Live…
    schroedinger > LiveDesign_models > Ligand preparation and library design > Bioisostere replacement
    0
    schroedinger