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Ensemble docking

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Ensemble docking

Docks the compounds with Glide in 2 binding site conformations and reports the binding site conformation where it scores the best and the corresponding docking pose.

[32681] 22.2.4
See more details on https://kni.me/w/0iiFZOzYPqbTutC-

This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport. Changelog:22.2.4 - Automatic protocol selection and installation21.2.0 - Control the distribution of the computationally expensivecalculations Input(s): LiveReport Compound structure columnParameter(s) that can be changed from the Admin page or theParametrized model panel:- The Grid filesOutput column(s) in the LiveReport:- Docked poses- Docking scores Ensemble docking eg -igrd Protein_Glide_grid2.zip%input% Compound structure input protocol.Receptor-ligand complexes LiveDesignCompound structures from the LiveReportCorporate ID and new LiveReport column(s):- Docking poses- Glides scores- Binding site it docks the bestDisabledCommandOutput 32681Compound structure input protocol eg -igrd Protein_Glide_grid1.zip%input% Compound structuresfrom LiveDesignGlide LigandDocking Chunk Loop Start Loop End(deprecated) Glide Grid Reader Best pose Upload asLiveDesign Model PoseViewer-to-Complexes CredentialsConfiguration SDF Reader Column Filter Testing Table Viewer Table Viewer Test locally locally theLiveDesign KNIME model Upload asLiveDesign Protocol Concatenate Glide Grid Reader CASE Switch Data(Start) (deprecated) 3D coordinates LiveDesign Input This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport. Changelog:22.2.4 - Automatic protocol selection and installation21.2.0 - Control the distribution of the computationally expensivecalculations Input(s): LiveReport Compound structure columnParameter(s) that can be changed from the Admin page or theParametrized model panel:- The Grid filesOutput column(s) in the LiveReport:- Docked poses- Docking scores Ensemble docking eg -igrd Protein_Glide_grid2.zip%input% Compound structure input protocol.Receptor-ligand complexes LiveDesignCompound structures from the LiveReportCorporate ID and new LiveReport column(s):- Docking poses- Glides scores- Binding site it docks the bestDisabledCommandOutput 32681Compound structure input protocol eg -igrd Protein_Glide_grid1.zip%input% Compound structuresfrom LiveDesignGlide LigandDocking Chunk Loop Start Loop End(deprecated) Glide Grid Reader Best pose Upload asLiveDesign Model PoseViewer-to-Complexes CredentialsConfiguration SDF Reader Column Filter Testing Table Viewer Table Viewer Test locally locally theLiveDesign KNIME model Upload asLiveDesign Protocol Concatenate Glide Grid Reader CASE Switch Data(Start) (deprecated) 3D coordinates LiveDesign Input

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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: 2020-01-31
On NodePit since: 2023-10-14
Last update: 2024-12-21
Created with KNIME version: v5.1.1
Tags: LiveDesignGlideLigPrepSchrodinger

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