Super drug: A conformational drug database

Bioinformatics

Volumn 21, Issue 9, 2005, Pages 1751-1753

  Goede, Andrean ^a   Dunkel, Mathias ^a   Mester, Nina ^a   Frommel, Cornelius ^a   Preissner, Robert ^a  

^a CHARITÉ UNIVERSITÄTSMEDIZIN BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DRUG; FUNCTIONAL GROUP; RISEDRONIC ACID; ZOLEDRONIC ACID;

ACCESS TO INFORMATION; CODING; COMPUTER INTERFACE; CONSTANTS AND COEFFICIENTS; CORRELATION ANALYSIS; DATA BASE; DRUG APPROVAL; DRUG CLASSIFICATION; DRUG CONFORMATION; DRUG INFORMATION; DRUG MARKETING; DRUG SCREENING; DRUG STRUCTURE; INFORMATION RETRIEVAL; INTERNET; LETTER; MOLECULAR WEIGHT; PRIORITY JOURNAL; SUPERDRUG; THREE DIMENSIONAL IMAGING; WORLD HEALTH ORGANIZATION; BOOK; CHEMISTRY; CLASSIFICATION; COMPUTER GRAPHICS; COMPUTER PROGRAM; CONFORMATION; FACTUAL DATABASE; INFORMATION DISSEMINATION; MEDICAL LITERATURE; METHODOLOGY;

COMPUTER GRAPHICS; DATABASE MANAGEMENT SYSTEMS; DATABASES, FACTUAL; DICTIONARIES, PHARMACEUTIC; INFORMATION DISSEMINATION; INFORMATION STORAGE AND RETRIEVAL; MOLECULAR CONFORMATION; PHARMACEUTICAL PREPARATIONS; PHARMACOPOEIAS; SOFTWARE; USER-COMPUTER INTERFACE;

EID: 17044377332     PISSN: 13674803     EISSN: 13674811     Source Type: Journal    
DOI: 10.1093/bioinformatics/bti295     Document Type: Letter

References (19)

1. Allen,F.H. (2002) The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Crystallogr. B, 58, 380-388.
2. Bradley,M.P. (2002) An overview of the diversity represented in commercially-available databases. Mol. Divers., 5, 175-183.
3. CA, Chemical Abstracts Service, American Chemical Society.
4. ChemID, National Library of Medicine, National Institutes of Health.
5. CMC, Comprehensive Medicinal Chemistry, MDL Information Systems, Inc.
6. Cramer,R.D. et al. (2002) Dbtop: topomer similarity searching of conventional structure databases. J. Mol. Graph. Model., 20, 447-462.
7. Discovery Studio, Accelrys, Inc.
8. Durant,J.L. et al. (2002) Reoptimization of MDL keys for use in drug discovery. J. Chem. Inf. Comput. Sci., 42, 1273-1280.
9. Ihlenfeldt,W.D. et al. (2002) Enhanced CACTVS browser of the open nci database. J. Chem. Inf. Comput. Sci., 42, 46-57.
10. MACCS keys, MDL Information Systems, Inc.
11. Matter,H. (1997) Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors. J. Med. Chem., 40, 1219-1229.
12. MDDR, MDL Drug Data Report, Prous Science, Inc.
13. MedChemExplorer, Accelrys, Inc.
14. Smellie,A., Stanton, R., Henne, R. and Teig, S. (2003) Conformational analysis by intersection: CONAN. J. Comput. Chem., 24, 10-20.
15. Thimm,M. et al. (2004) Comparison of 2D similarity and 3D superposition: application to searching a conformational drug database. J. Chem. Inf. Comp. Sci., 44, 1816-1822.
16. Voigt,J.H. et al. (2001) Comparison of the NCI open database with seven large chemical structural databases. J. Chem. Inf. Comput. Sci., 41, 702-712.
17. von Grotthuss,M. et al. (2003) Ligand-Info, searching for similar small compounds using index profiles. Bioinformatics, 19, 1041-1042.
18. WDI, World Drug Index, Thomson, Inc.
19. WHO (2004) The selection and use of essential medicines. World Health Organ. Tech. Rep. Ser., 920, 1-127.