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Core constraint

Compounds are docked with a core constraint using the MCS with the reference ligand.

Inspect visually the posesMolecule titleLigands in tubeProteinligandsActive compounds1ac4 Core constraint reference file to be used in the docking node configuration 1AC4Core MCS constraint.Skip if it doesn't matchDisabled Run Maestro Extract Properties Run Maestro Command Row Splitter Molecule Reader(to MAE) Glide Grid Reader Molecule Writer(from MAE) Row Filter Glide LigandDocking LigPrep Concatenate Config Testing Inspect visually the posesMolecule titleLigands in tubeProteinligandsActive compounds1ac4 Core constraint reference file to be used in the docking node configuration 1AC4Core MCS constraint.Skip if it doesn't matchDisabled Run Maestro Extract Properties Run Maestro Command Row Splitter Molecule Reader(to MAE) Glide Grid Reader Molecule Writer(from MAE) Row Filter Glide LigandDocking LigPrep Concatenate Config Testing

Nodes

Extensions

Links

Download

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

Download Workflow
On NodePit since: 2020-08-12
Last update: 2024-04-26
Created with KNIME version: v4.3.2
Tags: DockingGlideLigPrep

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