Public
This directory contains 4 workflows.
3D 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: […]
ML 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 […]
QikProp property plot
QikProp property plot Plots a set of QikProp molecular properties to compare the structures. TAGS: LigPrep,QikProp,Plot
TeachOpenCADD_Workflow2_ADME_filter
Not all compounds are suitable starting points for drug development due to undesirable pharmacokinetic properties, which for instance negatively affect a […]