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Docking
Glide LigPrep Prime SiteMap QikProp
+5
  1. Workflow
    4D-QSAR Docking Selected COVID-19 Drugs
    Drug Discovery Drug Design 4-Dimensional Quantitative Structure-Activity Relationship
    +6
    There has been no description set for this workflow's metadata.
    arashsadri > Biological Sciences and Physics Unified Internal Evolution and Urging the Second Scientific Revolution > 4D-QSAR Docking Selected COVID-19 Drugs
    1
  2. Workflow
    Assessment of Vina for SARS-CoV-2 Main Protease
    Drug Discovery Drug Design Cheminformatics
    +5
    There has been no description set for this workflow's metadata.
    arashsadri > Biological Sciences and Physics Unified Internal Evolution and Urging the Second Scientific Revolution > Assessment of Vina for SARS-CoV-2 Main Protease
    1
  3. Workflow
    Virtual Screening
    Docking Glide QikProp
    +1
    Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using dif…
    schroedinger > Workflow_examples > Docking > Virtual screening > Virtual screening 1-2
    1
  4. Workflow
    4D-QSAR Docking of ChEMBL Ligands
    Docking Binding Affinity 4D-QSAR
    +6
    There has been no description set for this workflow's metadata.
    arashsadri > Biological Sciences and Physics Unified Internal Evolution and Urging the Second Scientific Revolution > 4D-QSAR Docking of ChEMBL Ligands
    1
  5. Workflow
    Evotec_StructureBasedVirtualScreening_Calibration
    Decoy Sbvs Calibration
    +6
    Workflow for Structure-based Virtual Screening calibration There are two main parts 1) decoy generation 2) docking evaluation usi…
    emilie_pihan > Evotec > Evotec_StructureBasedVirtualScreening_Calibration
    1
  6. Workflow
    Protein preparation and Glide grid generation
    Docking Glide
    Align the binding site, and prepare PDB structures, generate the Glide grids and write them to disk. Analyze the protein-ligand c…
    schroedinger > Workflow_examples > Docking > Grid generation > Grid generation 1-3
    1
  7. Workflow
    4D-QSAR ML Only Binding Features
    Drug Discovery Drug Design Cheminformatics
    +5
    There has been no description set for this workflow's metadata.
    arashsadri > Biological Sciences and Physics Unified Internal Evolution and Urging the Second Scientific Revolution > 4D-QSAR ML Only Binding Features
    1
  8. Node / Manipulator
    AutoDock Vina
    LigandScout Docking
    The AutoDock Vina node enables docking experiments via AutoDock Vina.
    1
  9. Workflow
    PIPER with constraints
    Schrodinger Docking PIPER
    Runs PIPER docking to generate protein-protein complexes using constraints.
    schroedinger > Internal development > 22-2 > TEST > Docking > PIPER > PIPER with constraints
    0
  10. Workflow
    Protein preparation and Glide grid generation
    Docking Glide
    Align the binding site, and prepare PDB structures, generate the Glide grids and write them to disk. Analyze the protein-ligand c…
    schroedinger > Internal development > 22-2 > TEST > Docking > Grid generation > Grid generation 1-2
    0
  11. Workflow
    Validate Docking Parameters
    Docking Glide LigPrep
    +1
    Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare…
    schroedinger > Internal development > 22-2 > TEST > Docking > Validate parameters > Validate parameters 1
    0
  12. Workflow
    Validate Docking Parameters
    Docking Glide LigPrep
    +1
    Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare…
    schroedinger > Internal development > 22-2 > TEST > Docking > Validate parameters > Validate parameters 1-3
    0
  13. Workflow
    Protein preparation and Glide grid generation
    Docking Glide
    Align the binding site, and prepare PDB structures, generate the Glide grids and write them to disk. Analyze the protein-ligand c…
    schroedinger > Workflow_examples > Docking > Grid generation > Grid generation 1
    0
  14. Workflow
    Virtual Screening
    Docking Glide QikProp
    +1
    Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using dif…
    schroedinger > Internal development > 22-2 > TEST > Docking > Virtual screening > Virtual screening 1-2
    0
  15. Workflow
    SiteMap binding site characterization
    Docking SiteMap
    Identify and characterize possible ligand binding sites (allosteric sites). Generate the ligand Interaction Diagrams. [Requires: …
    schroedinger > Internal development > 22-2 > TEST > Docking > Binding site > Binding site 1
    0
  16. Workflow
    Protein preparation and Glide grid generation
    Docking Glide
    Align the binding site, and prepare PDB structures, generate the Glide grids and write them to disk. Analyze the protein-ligand c…
    schroedinger > Internal development > 22-2 > TEST > Docking > Grid generation > Grid generation 1
    0
  17. Workflow
    Docking and Scoring
    Docking LigPrep Glide
    +1
    Prepare ligands with LigPrep and dock then with Glide. Inspect the poses, perform RRHO entropy calculation and post-processing wi…
    schroedinger > Internal development > 22-2 > TEST > Docking > Docking > Docking 1
    0
  18. Workflow
    Docking and Scoring
    Docking LigPrep Glide
    +1
    Prepare ligands with LigPrep and dock then with Glide. Inspect the poses, perform RRHO entropy calculation and post-processing wi…
    schroedinger > Internal development > 22-2 > TEST > Docking > Docking > Docking 1-2
    0
  19. Workflow
    Protein preparation and Glide grid generation
    Docking Glide
    Align the binding site, and prepare PDB structures, generate the Glide grids and write them to disk. Analyze the protein-ligand c…
    schroedinger > Public > Recent_requests > Grid generation with H-bond constraints
    0
  20. Workflow
    Protein preparation and Glide grid generation
    Docking Glide
    Align the binding site, and prepare PDB structures, generate the Glide grids and write them to disk. Analyze the protein-ligand c…
    schroedinger > Internal development > 22-2 > TEST > Docking > Grid generation > Grid generation 1-3
    0