SuperDrug: a conformational drug database.
BACKGROUND
Different resources exist for experimentally determined and computed three-dimensional (3D)-structures of low molecular weight structures but for approved drugs, no free, publicly accessible source of 3D-structures and conformers is available. Furthermore, for selection purposes or 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 would be desirable.


RESULTS
The database contains approximately 2500 3D-structures of active ingredients of essential marketed drugs. To account for structural flexibility they are represented by 10(5) structural conformers. Here we present a web-query system 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.


BACKGROUND
For academic use the system is accessible at http://bioinf.charite.de/superdrug. The retrieval system requires the free browser-plugin 'chime' from MDL for visualization.
Goede
Andrean
A
Dunkel
Mathias
M
Mester
Nina
N
Frommel
Cornelius
C
Preissner
Robert
R
D003196:Computer Graphics; D003628:Database Management Systems; D016208:Databases, Factual; D004019:Dictionaries, Pharmaceutic as Topic; D033181:Information Dissemination / Q000379:methods; D016247:Information Storage and Retrieval / Q000379:methods; D008968:Molecular Conformation; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000145:classification; D010602:Pharmacopoeias as Topic; D012984:Software; D014584:User-Computer Interface
D004364:Pharmaceutical Preparations