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Schrodinger
LiveDesign LigPrep MacroModel Glide QikProp
+4
  1. 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 > 22-1 > Validated models > Docking > Ensemble docking
    1
  2. 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 > 22-2 > Validated models > Docking > Ensemble docking
    1
  3. 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 > Internal development > 22-1 > Validated models > ADME and molecular properties > Atropisomerism
    0
  4. Workflow
    AutoQSAR
    LiveDesign Schrodinger AutoQSAR
    It reports predictions from an AutoQSAR model. 22.0.0
    schroedinger > LiveDesign_models > Cheminformatics > AutoQSAR
    0
  5. Workflow
    Biased diversity selection
    Schrodinger LiveDesign
    The score erosion algorithm is used to select a subset of compounds that have the highest value in the selected column and are as…
    schroedinger > Internal development > 22-1 > Validated models > Cheminformatics > Biased diversity selection
    0
  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 > Internal development > 22-1 > Validated models > Docking post-processing > Binding pose strain
    0
  7. Workflow
    Cocrystallized ligands
    LiveDesign Protein preparation Schrodinger
    It prepares the structures and extracts the ligands. version 21.3.0 Find more information from https://kni.me/w/mzOKpZJYNPHZEPvU
    schroedinger > Internal development > 22-2 > Cocrystallized ligands --- PB molecule index
    0
  8. Workflow
    ESP surface
    LiveDesign LigPrep Jaguar
    +1
    Runs a semiempirical calculation to optimize the ligand geometry and generates the ESP surface. [32678] 21.2.0 See more details o…
    schroedinger > Internal development > 22-1 > Validated models > ADME and molecular properties > ESP surface
    0
  9. Workflow
    ESP surface
    LiveDesign LigPrep Jaguar
    +1
    Runs a semiempirical calculation to optimize the ligand geometry and generates the ESP surface. [32678] 21.2.0 See more details o…
    schroedinger > LiveDesign_models > ADME and molecular properties > ESP surface
    0
  10. Workflow
    Get PDB and Protein preparation
    LiveDesign PPrep Schrodinger
    Downloads the structure for the PDB IDs listed in the selected Free Form Column from the LiveReport, optinoally prepare the struc…
    schroedinger > Internal development > 22-2 > 2BDELETED > 3D column + LD input > Get PDB and preparation --- error handling
    0
  11. Workflow
    Highlight substructure
    LiveDesign QikProp LigPrep
    +1
    Highlight the substructure in the input structures. Only the substructure query is reported if it isn't found. [21.4.1] See more …
    schroedinger > LiveDesign_models > Structure operation > Highlight substructure
    0
  12. 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 > Internal development > 22-1 > Validated models > Plotting > Ligand CNS desirability plot
    0
  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 > Internal development > 22-1 > Validated models > Plotting > Ligand CNS desirability range plot
    0
  14. 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
  15. 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 > Internal development > 22-1 > Validated models > Plotting > Ligand property radar plot
    0
  16. 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
    0
  17. 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
  18. Workflow
    QSAR - Random forest
    LiveDesign LigPrep QikProp
    +1
    Reports the predictions of a pregenerated random forest QSAR model run on physicochemical properties generated with QikProp from …
    schroedinger > LiveDesign_models > Cheminformatics > QSAR - random forest
    0
  19. 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
  20. Workflow
    Bioisostere replacement
    LiveDesign LigPrep Schrodinger
    +1
    Replaces functional groups of each input ligand with bioisosteres, generating all the single replacements. [32287] 24.1.1 See det…
    schroedinger > LiveDesign_models > Ligand preparation and library design > Bioisosteres
    0