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FEP+ result analysis

An overview (predictions together with ligand 2D structures) of a set of single edge FEP calculations is given, as well as analysis details (including error and conversion checks). This allows results to be labelled, triaged, filtered and additional data to be merged.
Single edge FEP calculations Label the predictionswith correct signabs errorddGInvert the sign expPDB /Modified ligands Merge by PDB IDExtract the PDB IDsPredicted dG No trajectories,exp,solvationSettings:solvent/vaccuum Triage Settings:solvent/vaccuum Filter Largest errors Same as in Maestro Binding freeenergiesRelative solvationLigand in 2DSame asin Maestro Merge Vacuumcalculations Single edge relevantinformationError 2 MUERMSE Merge Analysis Prediction summary:RMSE, MUESettings:solvent/vaccuum Same asin Maestro You need to extract the trajectories with the FEP+ reader CorrelationFor lambda 0 and 1 dG to pKi FEP calculations Edge analysisHealthInspect trajectoriesfrom the FEP+ panel HysteresisddGincl. labelsdG Result overviewInspect the mapor compare resultsfor several fmp filesin the FEP+ panel Including Bad edge summary.And for fmp comparisonpdf report for each edgeAnalysis FEP+ Reader(deprecated) Rule Engine Math Formula Math Formula(Multi Column) Concatenate (Optionalin) (deprecated) Table Creator Row Splitter Joiner (deprecated) String Manipulation Row Filter Column Filter Row Splitter Row Splitter Sorter Table Viewer Column Resorter Table Viewer Table Viewer Renderer to Image Column Resorter Joiner (deprecated) Joiner (deprecated) Column Filter Math Formula GroupBy Math Formula Joiner (deprecated) Column Rename(deprecated) Column Filter Table Viewer Row Splitter Column Resorter Run Maestro Scatter Plot(JavaScript) Representativeframes Python Script 1:1 FEP+ Reader Table Viewer FEP+ pdf reports Table Viewer Run Maestro FEP+ parser -extra info Calculation summary Table Viewer Table Viewer Table Viewer Table Viewer FEP+ visualizer FEP+ Parser Table Viewer Table Viewer Table Viewer Table Viewer Single edge FEP calculations Label the predictionswith correct signabs errorddGInvert the sign expPDB /Modified ligands Merge by PDB IDExtract the PDB IDsPredicted dG No trajectories,exp,solvationSettings:solvent/vaccuum Triage Settings:solvent/vaccuum Filter Largest errors Same as in Maestro Binding freeenergiesRelative solvationLigand in 2DSame asin Maestro Merge Vacuumcalculations Single edge relevantinformationError 2 MUERMSE Merge Analysis Prediction summary:RMSE, MUESettings:solvent/vaccuum Same asin Maestro You need to extract the trajectories with the FEP+ reader CorrelationFor lambda 0 and 1 dG to pKi FEP calculations Edge analysisHealthInspect trajectoriesfrom the FEP+ panel HysteresisddGincl. labelsdG Result overviewInspect the mapor compare resultsfor several fmp filesin the FEP+ panel Including Bad edge summary.And for fmp comparisonpdf report for each edgeAnalysis FEP+ Reader(deprecated) Rule Engine Math Formula Math Formula(Multi Column) Concatenate (Optionalin) (deprecated) Table Creator Row Splitter Joiner (deprecated) String Manipulation Row Filter Column Filter Row Splitter Row Splitter Sorter Table Viewer Column Resorter Table Viewer Table Viewer Renderer to Image Column Resorter Joiner (deprecated) Joiner (deprecated) Column Filter Math Formula GroupBy Math Formula Joiner (deprecated) Column Rename(deprecated) Column Filter Table Viewer Row Splitter Column Resorter Run Maestro Scatter Plot(JavaScript) Representativeframes Python Script 1:1 FEP+ Reader Table Viewer FEP+ pdf reports Table Viewer Run Maestro FEP+ parser -extra info Calculation summary Table Viewer Table Viewer Table Viewer Table Viewer FEP+ visualizer FEP+ Parser Table Viewer Table Viewer Table Viewer Table Viewer

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