Workflows
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Workflow type
KNIME4
Submitter
Kateřina Storchmannová4
Team
Chemical Data Lab4
Space
Independent Teams4
Creator
Kateřina Storchmannová2
Topic annotations
Data management3
Data mining3
Pharmacology3
Cheminformatics2
Drug discovery2
Medicinal chemistry1
Scientific disciplines
Biochemistry, Genetics and Molecular Biology4
4
Workflows visible to you, out of a total of 8
Work-in-progress
No description specified
Deprecated
No description specified
Deprecated
Current version of this workflow: https://workflowhub.eu/workflows/1109. Please use only with the new version. KNIME workflow to gather ChEMBL permeability data is availbale: https://workflowhub.eu/workflows/1169.
Work-in-progress
Article abstract
Permeability is an important molecular property in drug discovery, as it co-determines pharmacokinetics whenever a drug crosses the phospholipid bilayer, e.g., into the cell, in the gastrointestinal tract or across the blood-brain barrier. Many methods for the determination of permeability have been developed, including cell line assays, cell-free model systems like PAMPA mimicking, e.g., gastrointestinal epithelia or the skin, as well as the Black lipid membrane (BLM) and ...
