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Validate parameters 1-2

Validate Docking Parameters

Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare the results using an enrichment plot and a ROC curve. Do the same comparisons after post-processing the results with Prime MM-GBSA.

[Requires: Glide, LigPrep, Prime]

Validate Docking Parameters: Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare the results using an enrichment plot and a ROC curve. Do the samecomparisons after post-processing the results with Prime MM-GBSA.[Requires: Glide, LigPrep, Prime]text fileEnrichment curve in Openoffice or ExcelAlter the rendering and inspect visually the posesCompare docking settings Area under the curveLigands in tube Proteinligands Cocrystallized active compounds%file%Known active compounds%file%Inactive compounds%file%1ac4%file%Enrichment plotSPPrime MM-GBSA CSV Writer ROC Curve (local) Run SpreadsheetViewer ROC Curve (local) Run Maestro Table Viewer Table Viewer Run Maestro Command Post processing Concatenate Best by ligand Row Splitter report Molecule Reader(to MAE) Ligand preparation Smiles Reader Smiles Reader Glide Grid Reader EnrichmentPlotter (local) Glide LigandDocking Validate Docking Parameters: Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare the results using an enrichment plot and a ROC curve. Do the samecomparisons after post-processing the results with Prime MM-GBSA.[Requires: Glide, LigPrep, Prime]text fileEnrichment curve in Openoffice or ExcelAlter the rendering and inspect visually the posesCompare docking settings Area under the curveLigands in tube Proteinligands Cocrystallized active compounds%file%Known active compounds%file%Inactive compounds%file%1ac4%file%Enrichment plotSPPrime MM-GBSA CSV Writer ROC Curve (local) Run SpreadsheetViewer ROC Curve (local) Run Maestro Table Viewer Table Viewer Run Maestro Command Post processing Concatenate Best by ligand Row Splitter report Molecule Reader(to MAE) Ligand preparation Smiles Reader Smiles Reader Glide Grid Reader EnrichmentPlotter (local) Glide LigandDocking

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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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On NodePit since: 2020-08-12
Last update: 2024-04-18
Created with KNIME version: v4.1.0
Tags: DockingGlideLigPrepPrime

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