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Showing posts from September, 2020

Molecule hierarchy

During drug development, active pharmaceutical ingredients are often formulated as salts to provide the final pharmaceutical product. ChEMBL includes parent molecules and their salts (approved and investigational) as well as other alternative forms such as hydrates and radioisotopes. These alternative forms are linked to their parent compound through the molecule hierarchy. Using the molecule hierarchyThe molecule hierarchy can be used to retrieve and display connected compounds and to aggregate activity data that has been mapped to any member of a compound family. On the interface, related compounds are automatically displayed in the ‘Alternative forms’ section of the ChEMBL compound report card. Bioactivity data can easily be aggregated in the activity summary by using the 'Include/Exclude Alternative Forms' filter.

Finding the molecule hierarchyOn the interface, we include alternative forms as shown above. The downloaded database contains the molecule_hierarchy table and the …