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FEP analysis 1

FEP trajectory information

An overview (predictions along with the ligand 2D structures) of a set of single edge FEP calculations is given as well as analysis details (including errors and conversion checking). So results can be labelled, triaged, filtered, and extra data can be merged.

FEP trajectory informationAn overview (predictions along with the ligand 2D structures) of a set of single edge FEP calculations is given as well as analysisdetails (including errors and conversion checking). So results can be labelled, triaged, filtered, and extra data can be merged.Single edge FEP calculationsInvert the sign expPDB /Modified ligands Merge by PDB IDExtract the PDB IDsPredicted dG No trajectories,exp,solvation Health informationResultoverviewCalculation analysisFEP+ Reader Math Formula(Multi Column) Concatenate (Optionalin) (deprecated) Table Creator Row Splitter Joiner String Manipulation Row Filter Column Filter Table Viewer Table Viewer Table Viewer FEP trajectory informationAn overview (predictions along with the ligand 2D structures) of a set of single edge FEP calculations is given as well as analysisdetails (including errors and conversion checking). So results can be labelled, triaged, filtered, and extra data can be merged.Single edge FEP calculationsInvert the sign expPDB /Modified ligands Merge by PDB IDExtract the PDB IDsPredicted dG No trajectories,exp,solvation Health informationResultoverviewCalculation analysisFEP+ Reader Math Formula(Multi Column) Concatenate (Optionalin) (deprecated) Table Creator Row Splitter Joiner String Manipulation Row Filter Column Filter Table Viewer Table Viewer Table Viewer

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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: bhola
Created at: 2019-03-06
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: Molecular DynamicsFEP

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