Icon

Validate parameters 1

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]Openoffice or Excel to plot the enrichment curveAlter the rendering and inspect visually the posesArea under the curveLigands in tube ProteinligandsCocrystallized active compounds%file%Known active compounds%file%Inactive compounds%file%1ac4%file%SPRun SpreadsheetViewer Run Maestro Table Viewer Run Maestro Command Concatenate Best per ligand Row Splitter 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]Openoffice or Excel to plot the enrichment curveAlter the rendering and inspect visually the posesArea under the curveLigands in tube ProteinligandsCocrystallized active compounds%file%Known active compounds%file%Inactive compounds%file%1ac4%file%SPRun SpreadsheetViewer Run Maestro Table Viewer Run Maestro Command Concatenate Best per ligand Row Splitter Molecule Reader(to MAE) Ligand preparation Smiles Reader Smiles Reader Glide Grid Reader EnrichmentPlotter (local) Glide LigandDocking

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
On NodePit since: 2021-03-02
Last update: 2023-05-29
Created with KNIME version: v4.1.0
Tags: DockingGlideLigPrepPrime