In the face of drastically rising drug discovery costs, strategies promising to reduce development timelines and expenditures are being pursued. Computer-aided virtual screening and repurposing approved drugs are two such strategies that have show recent success. Herein, we report the creation of a highly-curated in silico database of chemical structures representing approved drugs, chemical isolates from traditional medicinal herbs, and regulated chemicals, termed the SWEETLEAD database. The motivation for SWEETLEAD stems from the observance of conflicting information in publicly available chemical databases and the lack of a highly curated database of chemical structures for the globally approved drugs. A consensus building scheme surveying information from several publicly accessible databases was employed to identify the correct structure for each chemical. Resulting structures are filtered for the active pharmaceutical ingredient, standardized, and differing formulations of the same drug were combined in the final database. The release of SWEETLEAD publicly provides an important tool to enable the successful completion of computer-aided repurposing and drug discovery campaigns.
Individual chemical databases sometimes contain incorrect structural information about drugs. We seek to address this problem by providing accurate structures for use in drug discovery efforts and cheminformatics analysis.
The SWEETLEAD database has been created to provide an exhaustive and highly curated resource for chemical structures of the world's approved medicines, illegal drugs, and isolates from traditional medicinal herbs. This database has been built using a consensus generating scheme pulling data from several public chemical databases (such as PubChem, ChemSpider, PharmGKB, etc.), as detailed in the publication.
Nov 8, 2013
We provide SWEETLEAD in multiple formats: 1) 2D structures as isomeric smiles string, 2) 3D structures as an SDF file (with unspecified stereochemistry enumerated), and 3) a tab-delimited datafile.
We expect this database to be useful in virtual screening efforts, repurposing campaigns, and in other cheminformatics projects.