Chemical Universe Database

Blum LC, Reymond J-L (2009) 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13. J Am Chem Soc 131(25) 8732-8733... 

Blum LC, van Deursen R, Bertrand S et al (2011) Discovery of a7-nicotinic receptor ligands by virtual screening of the chemical universe database GDB-13. J Chem Inf Model 51(12) 3105-3112... 

J.L. (2008) Discovery of NMDA glycine site inhibitors from the chemical universe database GDB. ChemMedChem, 3, 1520-1524. 

Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17. Journal of Chemical Itformation and Modeling, 52, 2864-2875. 

Reymond J-L, Awale M (2012) Exploring chemical space for drug discovery using the chemical universe database. ACS Chem Neurosci 3 649-657... 

Ruddigkeit L, Blum LC, Reymond JL (2013) Visualization and virtual screening of the chemical universe database GDB-17. J Chem Inf Model 53(l) 56-65. doi 10.1021/ci300535x... 

Another important contribution of virtual screening is generation of virtual screening databases for compounds like ZINC database at University of California San Francisco (Irwin and Shoichet 2005), and EDULISS at Edinburgh University (Taylor et al. 2008). Another large database. Chemical Universe Database GDB-13 follows different methods attempting to construct the universe of synthetic compounds (Blum and Reymond 2009). 

Blum, L.C. Reymond, J. Million Drug like Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13. J. Am. Chem. Soc. 2009,131, 8732-8733. 

Munro, M. H. G. and Blunt, J. W., MarinLit, a marine chemical literature database, version 10.4, Marine Chemistry Group, University of Canterbury, Christchurch, NZ, 1999. 

The Chemical Information Sources Wiki (http //cheminfo. informatics.indiana.edu/cicc/cis/index.php/Main Page) is a guide to the many sources of reference materials available for those with questions related to chemistry. The site includes information on primary, secondary, and tertiary pubheation sources, chemical information databases, physical property information, chemical patent searching, and molecular visualization tools and sites. The material is based on an undergraduate course offered for many years in the Indiana University Department of Chemistry by Gary Wiggins. 

Metasite for chemical information resources on the internet and elsewhere, originating from the Indiana University chemical information courses. Usage has increased from nearly 100,000 successful requests in 2000 to over a quarter of a million requests in 2006. The main information page currently available at Indiana is Selected internet Resources for Chemistry (SlRCh), which includes about 31 chemistry resource guides available on the internet (http //www.indiana.edu/ cheminfo/ca gcisd.html). The also includes a link to the Chemical Acronyms database (http //www.oscar.chem.indiana.edu/cfdocs/ libchem/acronyms/acronymsearch.html), which currently represents over 11,000 items linked to the full forms of the words. 

Chemical Acronyms Database, Indiana University, < www.oscar.chem. indiana.edu/cfdocs/ libchem/acronyms/ acronymsearch.html>. 

Regarding structural databases on the Internet, the WWW chemical structures database established by the Computer Chemistry Center at the University of Erlangen should be mentioned. Currently this database contains more than 2250 chemical structures collected automatically from the Internet, complete with information about the referring html pages. The search operations supported in this database include full structure search, substructure search, formula-oriented searches, and queries on names, CAS-Numbers,... 

It also includes a chemical reactions database. (Iowa State University Library)... 

In 1967, work was presented from a Sheffield group on indexing chemical reactions for database budding. In 1969, a Harvard group presented its first steps in the development of a system for computer-assisted synthesis design. Soon afterwards, groups at Brandeis University and TU Munich, Germany, presented their work in this area. 

A PC-based H-nmr database, which includes fiiU spectmm search capabiHty, is being constmcted by the Toyohashi University of Technology (67). Speclnfo, owned by Chemical Concepts, offers a 150,000 spectra Hbrary and database system for mainframe computers, which includes H, F, "O,... 

Miscellaneous. NIST has a reference database of criticaUy evaluated x-ray photoelectron and Auger spectral data, which is designed to mn on PCs. It is searchable by spectral lines as weU as by element, line energy, and chemical data (82). The Nuclear Quadrapole Resonance Spectra Database at Osaka University of over 10,000 records is avaUable in an MS-DOS version (83). The NCLl system, SDBS, has esr and Raman spectra, along with nmr, ir, and ms data, as described. 

GORE. The CORE Electronic Chemistry Library is a joint project of Cornell University, OCLC (On-line Computer Library Center), Bell Communications Research (Bellcore), and the American Chemical Society. The CORE database will contain the full text of American Chemical Society Journals from 1980, associated information from Chemical Abstracts Service, and selected reference texts. It will provide machine-readable text that can be searched and displayed, graphical representations of equations and figures, and full-page document images. The project will examine the performance obtained by the use of a traditional printed index as compared with a hypertext system (SUPERBOOK) and a document retrieval system (Pixlook) (6,116). 

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