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FEP analysis 2

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.

Before the dedicated node was developped 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.extract_fmpdb.py fmp_stats.py fmp2excel.pyfmp2excel.pyfmp_stats.py ddGDirectorywith fmp files SummarydG Single edge FEP calculations %file% Label the predictionswith correct signabs errorddGInvert the sign expPDB /Modified ligands Merge by PDB IDExtract the PDB IDsPredicted dGSettings:solvent/vaccuum Triage Settings:solvent/vaccuum Filter Largest errors Same as in Maestro Binding freeenergiesRelative solvationLigand in 2DSame asin Maestro Merge Vacuumcalculations %file% Single edge relevantinformationError 2 MUERMSE Merge Analysis Prediction summary:RMSE, MUESettings:solvent/vaccuum No ligandpicture Same asin Maestro CorrelationFor lambda 0 and 1Get Help Table Viewer Get Help Table Viewer Table Viewer Get Help ChemistryExternal Tool ChemistryExternal Tool Table Viewer List Files Postprocessing Table Viewer Table Viewer Postprocessing Postprocessing Postprocessing Table Viewer FEP+ Reader Rule Engine Math Formula Math Formula(Multi Column) Concatenate (Optionalin) (deprecated) Table Creator Row Splitter Joiner String Manipulation Row Filter Row Splitter Row Splitter Sorter Table Viewer Column Resorter Table Viewer Table Viewer Renderer to Image Column Resorter Joiner Joiner CSV Writer Column Filter Math Formula GroupBy Math Formula Joiner Column Rename Column Filter Table Viewer Row Splitter Table Viewer Column Filter Column Resorter Run Maestro Scatter Plot Representativeframes Before the dedicated node was developped 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.extract_fmpdb.py fmp_stats.py fmp2excel.pyfmp2excel.pyfmp_stats.py ddGDirectorywith fmp files SummarydG Single edge FEP calculations %file% Label the predictionswith correct signabs errorddGInvert the sign expPDB /Modified ligands Merge by PDB IDExtract the PDB IDsPredicted dGSettings:solvent/vaccuum Triage Settings:solvent/vaccuum Filter Largest errors Same as in Maestro Binding freeenergiesRelative solvationLigand in 2DSame asin Maestro Merge Vacuumcalculations %file% Single edge relevantinformationError 2 MUERMSE Merge Analysis Prediction summary:RMSE, MUESettings:solvent/vaccuum No ligandpicture Same asin Maestro CorrelationFor lambda 0 and 1Get Help Table Viewer Get Help Table Viewer Table Viewer Get Help ChemistryExternal Tool ChemistryExternal Tool Table Viewer List Files Postprocessing Table Viewer Table Viewer Postprocessing Postprocessing Postprocessing Table Viewer FEP+ Reader Rule Engine Math Formula Math Formula(Multi Column) Concatenate (Optionalin) (deprecated) Table Creator Row Splitter Joiner String Manipulation Row Filter Row Splitter Row Splitter Sorter Table Viewer Column Resorter Table Viewer Table Viewer Renderer to Image Column Resorter Joiner Joiner CSV Writer Column Filter Math Formula GroupBy Math Formula Joiner Column Rename Column Filter Table Viewer Row Splitter Table Viewer Column Filter Column Resorter Run Maestro Scatter Plot Representativeframes

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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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