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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.

[Requires: Phase shape]

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 GPUSimilarity cutoffCPU 1 queryat a time Settings controlledby flow variableHit list onlyProgress tracking View log Inspect the log of theShape screening nodeand undertand the reason for the failure jobid Kill the Shapecalculationfor demonstration purposeWait the calculation starts Molecule 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 Settings Loop End Catch Errors(Data Ports) Chunk Loop Start Try (Data Ports) Shape Screening Table Viewer Variable to TableRow (deprecated) Job Control Table Viewer Active BranchInverter Variable to TableRow (deprecated) Job Control Wait... 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 GPUSimilarity cutoffCPU 1 queryat a time Settings controlledby flow variableHit list onlyProgress tracking View log Inspect the log of theShape screening nodeand undertand the reason for the failure jobid Kill the Shapecalculationfor demonstration purposeWait the calculation startsMolecule 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 Settings Loop End Catch Errors(Data Ports) Chunk Loop Start Try (Data Ports) Shape Screening Table Viewer Variable to TableRow (deprecated) Job Control Table Viewer Active BranchInverter Variable to TableRow (deprecated) Job Control Wait...

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On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: PharmacophorePhase Shape

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