Chemical Data Lab
OverviewThe research group focuses on chemical data in the context of biological systems. The investigated areas include structural bioinformatics of proteins and the application of computational methods of molecular modeling for designing the structural activity of new small molecules for specific biological effects.Another focus of the group is the development and operation of chemical databases and tools. The MolMeDB database collects physicochemical data on interactions of small molecules with membranes (https://molmedb.upol.cz/). The ChannelsDB database and the MOLEonline tool are dedicated to studying tunnels in proteins (https://mole.upol.cz/).
Space: Independent Teams
SEEK ID: https://workflowhub.eu/projects/218
Public web page: https://www.kfc.upol.cz/en/
Organisms: No Organisms specified
WorkflowHub PALs: No PALs for this Team
Team created: 8th Jan 2024
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https://orcid.org/0000-0003-0285-6948
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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.
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 ...
