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Virtual screening 1

Virtual Screening

Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, SP, XP).

[Requires: Glide, QikProp, LigPrep]

Virtual Screening: Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, SP, XP).[Requires: Glide, QikProp, LigPrep] Batch execution:"$SCHRODINGER/run" KNIME_batch.py -stdout INFO "D vs 1.zip" -run \-isdf /tmp/_Input_files/ligands/fxa_ligands.sdf \-igrd /tmp/_Input_files/Glide_grids/fxa_1f0r_AB_grids_recep \-osdf /tmp/DVS.sdfGenerated with: "$SCHRODINGER/run" KNIME_batch.py "D vs 1.zip" -printusagedetecting tags in the node descriptions (in grey).ADME predictionInspect the poses120 ligands%file%#stars <= 1 andRule of three = 0 Write the poses %file%FXA (1f0r) %file% Generate states with Epik, tautomerizeGlide HTVSQikProp Run Maestro SDF Reader Rule-basedRow Filter SDF Writer Glide Grid Reader LigPrep Glide LigandDocking Virtual Screening: Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, SP, XP).[Requires: Glide, QikProp, LigPrep] Batch execution:"$SCHRODINGER/run" KNIME_batch.py -stdout INFO "D vs 1.zip" -run \-isdf /tmp/_Input_files/ligands/fxa_ligands.sdf \-igrd /tmp/_Input_files/Glide_grids/fxa_1f0r_AB_grids_recep \-osdf /tmp/DVS.sdfGenerated with: "$SCHRODINGER/run" KNIME_batch.py "D vs 1.zip" -printusagedetecting tags in the node descriptions (in grey).ADME predictionInspect the poses120 ligands%file%#stars <= 1 andRule of three = 0 Write the poses %file%FXA (1f0r) %file% Generate states with Epik, tautomerizeGlide HTVSQikProp Run Maestro SDF Reader Rule-basedRow Filter SDF Writer Glide Grid Reader LigPrep Glide LigandDocking

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

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Created by: jcmozzic
Created at: 2014-08-03
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: DockingGlideQikPropLigPrep

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