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
Workflow
DrugDiscovery - compound properties predictions
Used extensions & nodes
Created with KNIME Analytics Platform version 5.1.2
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KNIME AG, Zurich, Switzerland
Version 4.5.0
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KNIME AG, Zurich, Switzerland
Version 5.1.2
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University Konstanz and EBI
Version 1.5.600
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KNIME AG, Zurich, Switzerland
Version 5.1.0
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KNIME AG, Zurich, Switzerland
Version 5.1.0
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NIBR
Version 4.7.1
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Vernalis Research Ltd, Cambridge, UK
Version 1.36.4
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