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Shape screening 1-3

Workflow

Phase Shape Screening:
[Version: 4.0 Requires: Phase shape]
Phase Shape Screening: Use a co-crystallized ligand conformation as a query to screen a set of ligands based on the shape. Screen against several queries. Commands to run the workflowin batch.[Requires: Phase shape]LigPrepped structures to screen%file%Several queries%file%%file%Generate the heatmapHeatmap:Change the renderer to Gray scale for each column in the Output table, header column pop-up menu.Volume scoring: elementNormalization: minimumExternal fileVolume scoring: elementNormalization: minimumGenerate the heatmapHeatmap:Change the renderer to Gray scale for each column in the Output table, header column pop-up menu. -help_classic Hit list output only Title Hit listinspectionMolecule Reader(to MAE) Molecule Reader(to MAE) CSV Writer Post-processing Table Viewer Shape Screening Shape Screening Post-processing Table Viewer Get Help Table Viewer Get Help Table Viewer Shape Screening Postprocessing Extract Properties RowID Table Viewer Phase Shape Screening: Use a co-crystallized ligand conformation as a query to screen a set of ligands based on the shape. Screen against several queries. Commands to run the workflowin batch.[Requires: Phase shape]LigPrepped structures to screen%file%Several queries%file%%file%Generate the heatmapHeatmap:Change the renderer to Gray scale for each column in the Output table, header column pop-up menu.Volume scoring: elementNormalization: minimumExternal fileVolume scoring: elementNormalization: minimumGenerate the heatmapHeatmap:Change the renderer to Gray scale for each column in the Output table, header column pop-up menu. -help_classic Hit list output only Title Hit listinspectionMolecule Reader(to MAE) Molecule Reader(to MAE) CSV Writer Post-processing Table Viewer Shape Screening Shape Screening Post-processing Table Viewer Get Help Table Viewer Get Help Table Viewer Shape Screening Postprocessing Extract Properties RowID Table Viewer

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Nodes

Shape screening 1-3 consists of the following 44 nodes(s):

Plugins

Shape screening 1-3 contains nodes provided by the following 3 plugin(s):