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Ligand alignment 1

Ligand alignment

Align a set of ligand structures flexibly with torsional variation, using a best practices approach to choose the most appropriate method. The ligands can be similar (a congeneric series, for example, or multiple congeneric series with different cores) or diverse.

Ligand alignment:Align a set of ligand structures flexibly with torsional variation, using a best practices approach to choose the most appropriate method.The ligands can be similar (a congeneric series, for example, or multiple congeneric series with different cores) or diverse.Referenceligandconformation3 congeneric ligandsGlobal flexible alignment(automatic)Runs align_ligandsAlignment on the Maximum Common Substructurewith a rigid reference ligandRuns align_ligand -ref -mcsVisual inspectionSee the LIgand alignment node Advanced sampling optionsto improve the alignment3D coordinatesSimilarityVisual inspection(reference included)Molecule Reader(to MAE) SDF Reader Ligand Alignment Ligand Alignment Run Maestro LigPrep Extract Properties Run Maestro Ligand alignment:Align a set of ligand structures flexibly with torsional variation, using a best practices approach to choose the most appropriate method.The ligands can be similar (a congeneric series, for example, or multiple congeneric series with different cores) or diverse.Referenceligandconformation3 congeneric ligandsGlobal flexible alignment(automatic)Runs align_ligandsAlignment on the Maximum Common Substructurewith a rigid reference ligandRuns align_ligand -ref -mcsVisual inspectionSee the LIgand alignment node Advanced sampling optionsto improve the alignment3D coordinatesSimilarityVisual inspection(reference included)Molecule Reader(to MAE) SDF Reader Ligand Alignment Ligand Alignment Run Maestro LigPrep Extract Properties Run Maestro

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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: 2021-05-19
Last update: 2024-12-17
Created with KNIME version: v4.3.2
Tags: LigPrep

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