FAIRsharing record for: SuperDRUG2 - A One Stop Resource for Approved/Marketed Drugs

This FAIRsharing record describes: SuperDRUG2, an update of the previous SuperDrug database, is a unique, one-stop resource for approved/marketed drugs, containing more than 4,600 active pharmaceutical ingredients. Drugs are annotated with regulatory details, chemical structures (2D and 3D), dosage, biological targets, physicochemical properties, external identifiers, side-effects and pharmacokinetic data. Different search mechanisms allow navigation through the chemical space of approved drugs. A 2D chemical structure search is provided in addition to a 3D superposition feature that superposes a drug with ligands already known to be found in the experimentally determined protein-ligand complexes. For the first time, we introduced simulation of "physiologically-based" pharmacokinetics of drugs. Our interaction check feature not only identifies potential drug-drug interactions but also provides alternative recommendations for elderly patients. Drug structures (2D and 3D), links to external registries (e.g. WHO ATC) and drug/compound databases (e.g. DrugBank, ChEMBL, PubChem), physicochemical properties are provided for download.