Internet resources integrating many small-molecule databases

SAR and QSAR in Environmental Research

Volumn 19, Issue 1-2, 2008, Pages 1-9

  Sitzmann, M ^a   Filippov, I V ^b   Nicklaus, M C ^a  

^a NATIONAL CANCER INSTITUTE   (United States)

^b SAIC FREDERICK INC   (United States)

Author keywords

Chemical Structure Lookup Service; Databases; Small molecule databases; Structure identifiers

Indexed keywords

DRUG PRODUCTS; MOLECULES; STRUCTURE (COMPOSITION); WEB SERVICES;

CHEMICAL STRUCTURE LOOKUP SERVICE; COMPUTER AIDED DRUG DESIGN; DATA SERVICES; DATA TOOLS; INTERNET RESOURCES; LOOKUP SERVICES; SMALL MOLECULE DATABASE; SMALL MOLECULES; STRUCTURE IDENTIFIER; WEB SERVERS;

DATABASE SYSTEMS;

EID: 40249098693     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360701843540     Document Type: Article

References (11)

1. M. Sitzmann, I.V. Filippov, and M.C. Nicklaus, Chemical Structure Lookup Service. Available at: http://cactus.nci.nih.gov/lookup (accessed 1 July 2007).
2. D. Weininger, SMILES, a chemical language and information system. I. Introduction to methodology and encoding rules, Chem. Inf. Comp. Sci. 28 (1988), pp. 31-36.
3. S.R. Heller, S.E. Stein, and D.V. Tchekhovskoi, InChI: Open accessjopen source and the IUPAC International Chemical Identifier, 230th ACS National Meeting, Washington, DC (2005).
4. U.S. National Center for Biotechnology Information, National Institutes of Health: The PubChem Project. Available at: http://pubchem.ncbi.nlm.nih,gov (accessed 1 July 2007).
5. U.S. National Cancer Institute, National Institutes of Health: Enhanced NCI Database Browser. Available at: http://cactus.nci.nih.gov/ ncidb2/ (accessed 1 July 2007).
6. U.S. Environmental Protection Agency: Distributed Structure-Searchable Toxicity (DSSTox) Public Database Network. Available at: http://www.epa.gov/ncct/dsstox/index.html (accessed 1 July 2007).
7. U.S. National Institute of Allergy and Infectious Diseases: HIV/OI/TB Therapeutics Database. Available at: http://chemdb2.niaid.nih.gov/ struct_search/default.asp (accessed 1 July 2007).
8. U.S. National Institute of Standards and Technology: NIST Chemistry WebBook, Standard Reference Database Number 69, June 2005 Release. Available at: http:// webbook.nist.gov/chemistry/ (accessed 1 July 2007).
9. U.S. National Library of Medicine, National Institutes of Health: Chemical Resources of the Environmental Health Toxicology Information Program. Available at: http:// sis.nlm.nih.gov/chemical.html (accessed. 1 July 2007).
10. W.D. Ihlenfeldt and J.G. Gasteiger, Hash codes for the identification and classification of molecular structure elements, J. Comput. Chem. 15 (1994), pp. 793-813.
11. W.D. Ihlenfeldt, Y. Takahashi, H. Abe, and S.J. Sasaki, Computation and management of chemical properties in CACTUS: an extensible networked approach towards modularity and computability, J. Chem. Inf. Comp. Sci, 34 (1994), pp. 109-116.