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Virtual screening 1-2

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%120 ligands%file%#stars <= 1 andRule of three = 0FXA (1f0r) %file%Generate states with Epik, tautomerizeGlide SPGlide XP Glide HTVSQikProp Run Maestro Row Sampling Row Sampling SDF Reader Rule-basedRow Filter Glide Grid Reader LigPrep Glide LigandDocking Glide LigandDocking Glide LigandDocking Glide XP Visualizer 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%120 ligands%file%#stars <= 1 andRule of three = 0FXA (1f0r) %file%Generate states with Epik, tautomerizeGlide SPGlide XP Glide HTVSQikProp Run Maestro Row Sampling Row Sampling SDF Reader Rule-basedRow Filter Glide Grid Reader LigPrep Glide LigandDocking Glide LigandDocking Glide LigandDocking Glide XP Visualizer

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: 2020-08-12
Last update: 2024-11-18
Created with KNIME version: v4.1.0
Tags: DockingGlideQikPropLigPrep

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