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showcase_​K-Ras

Showcase Study: Exploring the Target K-Ras
PREPARE EXPLORE DoGSite - Find Druggable Sites Protoss - Assign Protonation States to Prepare Molecular Docking PoseView - Visualize Interactions Structure Profiler - Find Reliable Sites SIENA - Find Similar Sites to Discover Potential Ligands SIENA - Prepare a Docking Ensemble for Structure with Most Similar Structures Node 67Node 68DogSiteScorer results ENTERPDB-IDsFORTARGETOF INTERESTNode 98Failed requestsActive Sites Filter byDruggability,Ligand Coverage& VolumeFilter byEDIAm& ClashesNode 143Node 144Node 145Node 146Node 147Node 148Node 149Node 150PNGProtein-LigandNamingSaveVisualizations(ADJUST PATH!)Node 170Only Ligand-OccupiedPockets with anIdentity below 100%Node 180Node 181Node 182Node 183Save PreparedStructures(ADJUST PATH!)Find LargestEnsembleNode 187Node 188Node 189ExtractEnsemble Structuresof InterestNode 191ComplexFailed requestsLigandsFailed requestsPoseView resultsProtoss resultsFailed requestsSiena resultsFailed requestsSiena resultsFailed requestsNode 222Node 223Node 224Node 225Node 226Node 227Node 228Node 229StructureProfiler Input - Protoss Table View Input -StructureProfiler PoseView Table View Table View Rule-basedRow Filter Rule-basedRow Filter GroupBy Unpivoting RowID Table Columnto Variable GroupBy Unpivoting RowID Table Columnto Variable Renderer to Image Column Aggregator Image Writer(Table) ConstantValue Column Rule-basedRow Filter GroupBy Table Columnto Variable Unpivoting RowID PDB Saver GroupBy Sorter Row Filter ReferenceRow Filter Joiner Column Aggregator Table View Table View Table View Table View Table View Table View Table View Table View Table View Table View Table View DoGSiteScorer Input -DoGSiteScorer SIENA Input - SIENA Input - PoseView SIENA Input - SIENA Protoss PREPARE EXPLORE DoGSite - Find Druggable Sites Protoss - Assign Protonation States to Prepare Molecular Docking PoseView - Visualize Interactions Structure Profiler - Find Reliable Sites SIENA - Find Similar Sites to Discover Potential Ligands SIENA - Prepare a Docking Ensemble for Structure with Most Similar Structures Node 67Node 68DogSiteScorer resultsENTERPDB-IDsFORTARGETOF INTERESTNode 98Failed requestsActive SitesFilter byDruggability,Ligand Coverage& VolumeFilter byEDIAm& ClashesNode 143Node 144Node 145Node 146Node 147Node 148Node 149Node 150PNGProtein-LigandNamingSaveVisualizations(ADJUST PATH!)Node 170Only Ligand-OccupiedPockets with anIdentity below 100%Node 180Node 181Node 182Node 183Save PreparedStructures(ADJUST PATH!)Find LargestEnsembleNode 187Node 188Node 189ExtractEnsemble Structuresof InterestNode 191ComplexFailed requestsLigandsFailed requestsPoseView resultsProtoss resultsFailed requestsSiena resultsFailed requestsSiena resultsFailed requestsNode 222Node 223Node 224Node 225Node 226Node 227Node 228Node 229StructureProfiler Input - Protoss Table View Input -StructureProfiler PoseView Table View Table View Rule-basedRow Filter Rule-basedRow Filter GroupBy Unpivoting RowID Table Columnto Variable GroupBy Unpivoting RowID Table Columnto Variable Renderer to Image Column Aggregator Image Writer(Table) ConstantValue Column Rule-basedRow Filter GroupBy Table Columnto Variable Unpivoting RowID PDB Saver GroupBy Sorter Row Filter ReferenceRow Filter Joiner Column Aggregator Table View Table View Table View Table View Table View Table View Table View Table View Table View Table View Table View DoGSiteScorer Input -DoGSiteScorer SIENA Input - SIENA Input - PoseView SIENA Input - SIENA Protoss

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Created by: cehrt
Created at: 2022-06-19
On NodePit since: 2022-07-01
Last update: 2024-04-23
Created with KNIME version: v4.6.0

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