SuperDRUG2 - A One Stop Resource for Approved/Marketed Drugs

Abbreviation:SuperDRUG2

General Information

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.

Homepage http://cheminfo.charite.de/superdrug2/

Developed in Germany

Created in 2017

Taxonomic range

Not applicable

Knowledge Domains BETA

Subjects BETA

User-defined Tags

Approved drug

Drug Target

How to cite this record FAIRsharing.org: SuperDRUG2; SuperDRUG2 - A One Stop Resource for Approved/Marketed Drugs; DOI: https://doi.org/10.25504/FAIRsharing.hjxSpv; Last edited: Jan. 8, 2019, 1:26 p.m.; Last accessed: Jan 24 2019 7:31 a.m.

This record is maintained by vishalkpp9 ORCID

Record added: March 6, 2018, 4:16 p.m.
Record updated: March 8, 2018, 10:26 a.m. by vishalkpp9.

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Edits to 'https://fairsharing.org/FAIRsharing.hjxSpv' by 'vishalkpp9' at 10:26, 08 Mar 2018 (approved):

	'related_databases' has been modified:
		Before:
		After:
			biodbcore-000304|DrugBank
			biodbcore-000015|ChEMBL: a large-scale bioactivity database for drug discovery
			biodbcore-000857|SureChEMBL
			biodbcore-000398|Guide to Pharmacology
			biodbcore-000663|Kyoto Encyclopedia of Genes and Genomes
			biodbcore-000842|DrugCentral
		Added:
			biodbcore-000304|DrugBank
			biodbcore-000015|ChEMBL: a large-scale bioactivity database for drug discovery
			biodbcore-000857|SureChEMBL
			biodbcore-000398|Guide to Pharmacology
			biodbcore-000663|Kyoto Encyclopedia of Genes and Genomes
			biodbcore-000842|DrugCentral
		Removed:

Edits to 'https://fairsharing.org/FAIRsharing.hjxSpv' by 'The FAIRsharing Team' at 10:14, 08 Mar 2018 (approved):

	'domains' has been modified:
		Before:
			Approved drug||
			Small molecule|material|http://purl.obolibrary.org/obo/MI_0328
		After:
			Approved drug||
			Small molecule|material|http://purl.obolibrary.org/obo/MI_0328
			Health sciences|None|http://purl.obolibrary.org/obo/NCIT_C19199
			Chemistry|process|http://edamontology.org/topic_3314
			Chemical structure||http://edamontology.org/data_1712
			Drug Target|None|
			Adverse side effect||http://purl.obolibrary.org/obo/AERO_0000066
			Pharmacology|None|http://edamontology.org/topic_0202
			Biomedical Science|None|http://edamontology.org/topic_3344
			Drug interaction|None|http://purl.obolibrary.org/obo/NCIT_C54708
		Added:
			Health sciences|None|http://purl.obolibrary.org/obo/NCIT_C19199
			Chemistry|process|http://edamontology.org/topic_3314
			Chemical structure||http://edamontology.org/data_1712
			Drug Target|None|
			Adverse side effect||http://purl.obolibrary.org/obo/AERO_0000066
			Pharmacology|None|http://edamontology.org/topic_0202
			Biomedical Science|None|http://edamontology.org/topic_3344
			Drug interaction|None|http://purl.obolibrary.org/obo/NCIT_C54708
		Removed:

In Collections

Chemistry

Support

General

FAQ	FAQ
online documentation	Statistics

Additional Information

Contact

Vishal Siramshetty ORCID

Tools

Pharmacokinetics Simulation	http://cheminfo.charite.de/superdrug2/pharmacokinetics.jsp
3D Superposition	http://cheminfo.charite.de/superdrug2/superpose_3d.html

Access / Retrieve Data

Conditions of Use

Applies to: Data use

Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Unported (CC BY-NC-SA 3.0)

Data Access

Search Drugs	http://cheminfo.charite.de/superdrug2/drug_search.html
Data Download	http://cheminfo.charite.de/superdrug2/downloads.html
Search Drug Interactions	http://cheminfo.charite.de/superdrug2/drug_interact.jsp

Publications

SuperDRUG2: a one stop resource for approved/marketed drugs

Siramshetty VB, Eckert OA, Gohlke BO, Goede A, Chen Q, Devarakonda P, Preissner S, Preissner R
Nucleic Acids Research 2018

View Paper (PubMed) View Publication

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Credit

Record Maintainer

This record is maintained by vishalkpp9 ORCID

Funds

Charite - University Medicine Berlin, Berlin, Germany (University)

Maintains

Structural Bioinformatics Group, Charite - University Medicine Berlin, Berlin, Germany (Lab)

SuperDRUG2 - A One Stop Resource for Approved/Marketed Drugs

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