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Glide ligand docking jobs require a set of previously calculated receptor grids and one or more ligand structures. Preparation of the ligands before docking is strongly recommended. LigPrep or MacroModel can be used to prepare ligands. If a correct Lewis structure cannot be generated for a ligand, it will be skipped by the docking job.
Backend implementation
$SCHRODINGER/glideOptions
Popular Successors
- Run Maestro10 %
- Glide Ligand Docking6 %
Loop End6 %- Glide Sort Results4 %
- Molecule Writer (from MAE)4 %
- Table Viewer4 %
- Loop End4 %
- Sorter4 %
- Extract Properties4 %
- Row Filter4 %
- Prime MM-GBSA3 %
- PoseViewer-to-Complexes3 %
- Run PyMOL3 %
- Glide XP Visualizer3 %
- Python Script (legacy)3 %
- MAE-to-SD2 %
- Desmond Molecular Dynamics2 %
- Strain Rescore2 %
- Catch Errors (Data Ports)2 %
Variable to Table Row2 %- Delete MAE Properties1 %
- Glide Grid Generation1 %
- Pose Entropy1 %
- Parallel Chunk End1 %
- Java Snippet (simple)1 %
- Maestro Molecular Properties< 1 %
- Desmond System Builder< 1 %
- Embrace Minimization< 1 %
- Fragment Joiner< 1 %
- KNIME-Maestro Connector< 1 %
- Ligfilter< 1 %
- LigPrep< 1 %
- MAE-to-Mol2< 1 %
- Run Maestro Command< 1 %
- Phase Screening< 1 %
- Pose Filter< 1 %
- QikProp< 1 %
- RMSD< 1 %
- Split by Structure< 1 %
- Try (Data Ports)< 1 %
- Active Branch Inverter< 1 %
Table Row to Variable< 1 %CSV Writer< 1 %- Java Edit Variable< 1 %
Variable Condition Loop End< 1 %Recursive Loop End (2 ports)< 1 %- Row Splitter< 1 %
Joiner< 1 %- RowID< 1 %
- Numeric Row Splitter< 1 %
- Row Sampling< 1 %
- SDF Writer< 1 %
- String Distances< 1 %
Excel Writer (XLS)< 1 %- Table View (JavaScript)< 1 %
Python Script (2⇒1)< 1 %
Views
- Log file
- Log output
- Subjobs log file
- Subjobs log output
Workflows
Alignment and rescoringKNIME Hub- Binding Poses and Energies CalculationKNIME Hub
- Cocrystallized ligand redocking 1KNIME Hub
- Cocrystallized ligand redocking 1KNIME Hub
- Cocrystallized ligand redocking 1-2KNIME Hub
- Show all 51 workflows
Links
- No links available
Developers
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