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Shape screening 1-5

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 screenSeveral queriesGenerate 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 listSimilarity cutoffCPU 1 queryat a time Settings controlledby flow variableHit list onlyProgress trackingView log Inspect the log of theShape screening nodeand undertand the reason for the failure Kill the Shapecalculationfor demonstration purposeWait the calculation starts Disabled Molecule Reader(to MAE) Molecule Reader(to MAE) 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 Settings Loop End Catch Errors(Data Ports) Chunk Loop Start Try (Data Ports) Shape Screening Table Viewer Job Control Table Viewer Active BranchInverter Job Control Wait... Variable toTable Row Variable toTable Row Testing Create ShapeGPU data 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 screenSeveral queriesGenerate 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 listSimilarity cutoffCPU 1 queryat a time Settings controlledby flow variableHit list onlyProgress trackingView log Inspect the log of theShape screening nodeand undertand the reason for the failure Kill the Shapecalculationfor demonstration purposeWait the calculation starts Disabled Molecule Reader(to MAE) Molecule Reader(to MAE) 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 Settings Loop End Catch Errors(Data Ports) Chunk Loop Start Try (Data Ports) Shape Screening Table Viewer Job Control Table Viewer Active BranchInverter Job Control Wait... Variable toTable Row Variable toTable Row Testing Create ShapeGPU data file

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On NodePit since: 2020-08-12
Last update: 2024-11-21
Created with KNIME version: v4.1.3
Tags: PharmacophorePhase ShapeSchrodinger

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