SuperDrug

The database contains approximately 2500 3D-structures of active ingredients of essential marketed drugs. For selection purposes and for correlation of structural similarity with medical application, the assignment of the Anatomical Therapeutic Chemical (ATC) classification codes to each structure according to the WHO-scheme is applied. To account for structural flexibility they are represented by 10(5) structural conformers. Here we present a web-querysystem enabling searches for drug name, synonyms, trade name, trivial name, formula, CAS-number, ATC-code etc. 2D-similarity screening (Tanimoto coefficients) and an automatic 3D-superposition procedure based on conformational representation are implemented. Drug structures above a similarity threshold as well as superimposed conformers can be retrieved in the mol-file format via a graphical interface.

Webpage:
http://bioinf.charite.de/superdrug/

Publications:

Tags:

structure small molecule molecular biology drug

More to explore:

1/20



Need help integrating and/or managing biomedical data?