LigandBox is a database of 3D compound structures. Compound information is collected from the catalogues of various commercial suppliers, with approved drugs and biochemical compounds taken from KEGG and PDB databases. Each chemical compound in the database has several 3D conformers with hydrogen atoms and atomic charges, which are ready to be docked into receptors using docking programs. Various physical properties, such as aqueous solubility (LogS) and carcinogenicity have also been calculated to characterize the ADME-Tox properties of the compounds.
The metaregistry provides mappings between the Bioregistry and other registries. There are
3 mappings to external registries for
Providers are various services that resolve CURIEs to URLs. The example CURIE
ligandbox:D00001 is used to demonstrate the provides available for
ligandbox. Generation of OLS and BioPortal URLs requires additional programmatic
logic beyond string formatting.