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DrugDiscovery - compound properties predictions

This workflows takes a list of chemical structures form .sdf and returns flags for structural alerts for

This workflows takes a list of chemical structures form .sdf and returns flags for structural alerts for
- PAINS (Pan-Assay INterference compoundS, https://doi.org/10.1021/jm901137j)
- predicted solubility (RDKit SlogP)
- metabolic shields
- metabolic sweet spots
- predicted blood-brain-barrier penetration

Node 103Node 158Node 159Node 160Node 161Node 162Node 163Node 164SDF Reader PAINS Solubility MetabolicSweet Spots Metabolic Shields Blood Brain BarrierPenetration FlagAppender Pre-processing andstructure clean-up Node 103Node 158Node 159Node 160Node 161Node 162Node 163Node 164SDF Reader PAINS Solubility MetabolicSweet Spots Metabolic Shields Blood Brain BarrierPenetration FlagAppender Pre-processing andstructure clean-up

Nodes

Extensions

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

Download Workflow
Created by: Jeanette.Reinshagen
Created at: 2022-03-10
On NodePit since: 2024-03-09
Last update: 2026-01-14
Created with KNIME version: v5.1.2

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