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Schrodinger
LiveDesign LigPrep MacroModel Glide AutoQSAR QikProp Shape screening Molecular Dynamics Epik
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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. Go to item
    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
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    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
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    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

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