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Phase screening 1-2

Phase ScreeningScreen a file against one hypothesis. Prepare a set of ligands and create a Phase database. Screen this database against several hypotheses using two sets of parameters. Compare the resultsbased on the number of hits found and inspect the hits in Maestro.[Requires: Phase]Best hits%file%Compare the screening parametersSelectedHilite some hypotheses- Open the table view- Left-click to select some rows- Right-click on the rowID and Hilite selectedGUI to specify the score threshold50 ligands Some hypothesesPhase Count# hitsStructures to screen%file%Stereo from 3DStereo from 3DMolecule Writer(from MAE) Table Viewer HiLite Row Splitter Table Viewer Phase DB Creation Hits Molecule Reader(to MAE) Phase Screening Phase HypothesisReader Extract Properties Ungroup MAE GroupBy Sorter Phase Screening Molecule Reader(to MAE) LigPrep LigPrep ConfGen Phase ScreeningScreen a file against one hypothesis. Prepare a set of ligands and create a Phase database. Screen this database against several hypotheses using two sets of parameters. Compare the resultsbased on the number of hits found and inspect the hits in Maestro.[Requires: Phase]Best hits%file%Compare the screening parametersSelectedHilite some hypotheses- Open the table view- Left-click to select some rows- Right-click on the rowID and Hilite selectedGUI to specify the score threshold50 ligands Some hypothesesPhase Count# hitsStructures to screen%file%Stereo from 3DStereo from 3DMolecule Writer(from MAE) Table Viewer HiLite Row Splitter Table Viewer Phase DB Creation Hits Molecule Reader(to MAE) Phase Screening Phase HypothesisReader Extract Properties Ungroup MAE GroupBy Sorter Phase Screening Molecule Reader(to MAE) LigPrep LigPrep ConfGen

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

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