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Public

This directory contains 4 workflows.

Icon3D QSAR (MOE Extensions) 

3D QSAR (MOE Extensions) Example Workflow demonstrating how to run a ComFA like QSAR Model in KNIME using the MOE Extensions TAGS: […]

IconML Prototyping for Bioactivity Data 

This workflow demonstrates model building for a bioactivity data set with several machine learning methods and binary fingerprints of molecules. The input […]

IconQikProp property plot 

QikProp property plot Plots a set of QikProp molecular properties to compare the structures. TAGS: LigPrep,QikProp,Plot

IconTeachOpenCADD_​Workflow2_​ADME_​filter 

Not all compounds are suitable starting points for drug development due to undesirable pharmacokinetic properties, which for instance negatively affect a […]