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Shape screening 1-2

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 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 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 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 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

Nodes

Extensions

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

Download Workflow
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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