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Phase screening 1-3

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%Hit listPhase screenningscoreInspect the besthits firstSelectedHilite some hypotheses- Open the table view- Left-click to select some rows- Right-click on the rowID and Hilite selectedSelectedGUI to specify the score threshold50 ligands Some hypotheses Phase Count# hitsno logCompare screening parametersand hilite the experiments you want to inpect the hits of Molecule title, scoreStructures to screen%file%Stereo from 3DStereo from 3DMolecule Writer(from MAE) Ungroup MAE Sorter Run Maestro HiLite Row Splitter Table Viewer Phase DB Creation HiLite Row Splitter Hits Molecule Reader(to MAE) Phase Screening Phase HypothesisReader Phase Screening Extract Properties Ungroup MAE GroupBy Sorter Concatenate Column Filter CSV Writer Table Viewer ReferenceRow Filter Extract Properties 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%Hit listPhase screenningscoreInspect the besthits firstSelectedHilite some hypotheses- Open the table view- Left-click to select some rows- Right-click on the rowID and Hilite selectedSelectedGUI to specify the score threshold50 ligands Some hypotheses Phase Count# hitsno logCompare screening parametersand hilite the experiments you want to inpect the hits of Molecule title, scoreStructures to screen%file%Stereo from 3DStereo from 3DMolecule Writer(from MAE) Ungroup MAE Sorter Run Maestro HiLite Row Splitter Table Viewer Phase DB Creation HiLite Row Splitter Hits Molecule Reader(to MAE) Phase Screening Phase HypothesisReader Phase Screening Extract Properties Ungroup MAE GroupBy Sorter Concatenate Column Filter CSV Writer Table Viewer ReferenceRow Filter Extract Properties 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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