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Virtual screening 1-3

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] ADME predictionInspect the posestop 10%top 10%QPlogHERG firstInspect the ligand structureBy QPlogHERG120 ligands#stars <= 1 andRule of three = 0 Write the poses %file%FXA (1f0r) Generate states with Epik, tautomerizeGlide XP Glide HTVSGlide SPQikProp Run Maestro Row Sampling Row Sampling Column Resorter Table Viewer Sorter SDF Reader Rule-basedRow Filter SDF Writer Glide Grid Reader LigPrep Glide LigandDocking Glide LigandDocking Glide LigandDocking Test in batch 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] ADME predictionInspect the posestop 10%top 10%QPlogHERG firstInspect the ligand structureBy QPlogHERG120 ligands#stars <= 1 andRule of three = 0 Write the poses %file%FXA (1f0r) Generate states with Epik, tautomerizeGlide XP Glide HTVSGlide SPQikProp Run Maestro Row Sampling Row Sampling Column Resorter Table Viewer Sorter SDF Reader Rule-basedRow Filter SDF Writer Glide Grid Reader LigPrep Glide LigandDocking Glide LigandDocking Glide LigandDocking Test in batch

Nodes

Extensions

Links

Download

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

Download Workflow
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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