Icon

Cocrystallized ligands

It prepares the structures and extracts the ligands.

version 22.2.0
Find more information from https://kni.me/w/mzOKpZJYNPHZEPvU

Input: a protein-ligand complex 3D column in the LiveReportOutput column(s) in the LiveReport: - Ligand 3D structures- Ligand list and by chain Changelog:22.2.0 - LiveDesign input node and testing section21.3.0 Minor changes requiring 21-3 version of the protocol21.2.0 - Control the distribution of the computationally expensive calculations This workflow is uploaded as Computational model when executing the Upload modelto LiveDesign node. The KNIME workflow can then be run in LiveDesign on LiveReport column(s). The outputcolumn(s) will be added to the LiveReport. Corporate ID and new LiveReport columnsLiveDesignColumn input protocolDisabledCommandOutput From a LR(3D view download)Chains, Residue names Groupand add the IDRun Maestro Column Filter CredentialsConfiguration Upload asLiveDesign Model Config Table Viewer Table Viewer Testing Upload asLiveDesign Protocol CASE Switch Data(Start) (deprecated) Molecule Reader(to MAE) LiveDesign Input Summary Ligands Preparation Input: a protein-ligand complex 3D column in the LiveReportOutput column(s) in the LiveReport: - Ligand 3D structures- Ligand list and by chain Changelog:22.2.0 - LiveDesign input node and testing section21.3.0 Minor changes requiring 21-3 version of the protocol21.2.0 - Control the distribution of the computationally expensive calculations This workflow is uploaded as Computational model when executing the Upload modelto LiveDesign node. The KNIME workflow can then be run in LiveDesign on LiveReport column(s). The outputcolumn(s) will be added to the LiveReport. Corporate ID and new LiveReport columnsLiveDesign Column input protocolDisabledCommandOutput From a LR(3D view download)Chains, Residue names Groupand add the IDRun Maestro Column Filter CredentialsConfiguration Upload asLiveDesign Model Config Table Viewer Table Viewer Testing Upload asLiveDesign Protocol CASE Switch Data(Start) (deprecated) Molecule Reader(to MAE) LiveDesign Input Summary Ligands Preparation

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: 2020-01-31
On NodePit since: 2020-08-12
Last update: 2024-12-17
Created with KNIME version: v4.5.1
Tags: LiveDesignProtein preparationSchrodinger

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!