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Shape screening 1-4

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 workflow in batch.

Phase Shape Screening: Use a co-crystallized ligand conformation as a query to screen aset of ligands based on the shape. Screen against severalqueries. Commands to run the workflow in 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 listinspectionGPUScores Hit listfor GPUMolecule 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 Shape Screening Extract Properties Table Viewer Create Shapedata file Phase Shape Screening: Use a co-crystallized ligand conformation as a query to screen aset of ligands based on the shape. Screen against severalqueries. Commands to run the workflow in 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 listinspectionGPUScores Hit listfor GPUMolecule 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 Shape Screening Extract Properties Table Viewer Create Shapedata file

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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On NodePit since: 2020-08-12
Last update: 2024-12-23
Created with KNIME version: v4.1.0
Tags: PharmacophorePhase ShapeSchrodinger

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