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4D-QSAR Docking of ChEMBL Ligands

4D-QSAR Docking of ChEMBL Ligands
Node 23Node 1322Node 1323Node 1329Node 1330Node 1331Node 1333Node 1345Node 1347Node 1348Node 1349Node 1351Node 1354Node 1364Node 1365Node 1366Node 1367Node 1369Node 1372Node 1373Node 1374Node 1375Node 1376Node 1377Node 1378Node 1379Node 1380Node 1381Table Row ToVariable Loop Start Generate Protomers /Tautomers with Naomi FlexX Docking SeeSAR ProjectReader Create File Name Assess Affinitywith Hyde in SeeSAR SeeSAR ProjectWriter Create File Name String Manipulation RowID Column Filter CSV Writer Variable Loop End Create File Name SDF Writer Create File Name Column Filter Column Filter List Files CSV Reader OpenBabel String Manipulation(Variable) Row Filter Rank Sorter Generate 3DCoordinates Row Filter Row Filter Node 23Node 1322Node 1323Node 1329Node 1330Node 1331Node 1333Node 1345Node 1347Node 1348Node 1349Node 1351Node 1354Node 1364Node 1365Node 1366Node 1367Node 1369Node 1372Node 1373Node 1374Node 1375Node 1376Node 1377Node 1378Node 1379Node 1380Node 1381Table Row ToVariable Loop Start Generate Protomers /Tautomers with Naomi FlexX Docking SeeSAR ProjectReader Create File Name Assess Affinitywith Hyde in SeeSAR SeeSAR ProjectWriter Create File Name String Manipulation RowID Column Filter CSV Writer Variable Loop End Create File Name SDF Writer Create File Name Column Filter Column Filter List Files CSV Reader OpenBabel String Manipulation(Variable) Row Filter Rank Sorter Generate 3DCoordinates Row Filter Row Filter

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Created by: Arash
Created at: 2020-08-13
On NodePit since: 2021-11-24
Last update: 2024-11-21
Created with KNIME version: v4.2.3
Tags: DockingBinding Affinity4D-QSARDrug DiscoveryDrug DesignCheminformaticsCADDComputer-Aided Drug Design4-Dimensional Quantitative Structure-Activity Relationship

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