Chemical information, library

Dowms G M and J M Barnard 1997. Techniques for Generating Descriptive Fingerprints in Combina torial Libraries. Journal of Chemical Information and Computer Science 37 59-61. 

P Willett, J Bradshaw and D V S Green 1999. Selecting Combinatorial Libraries to Optimize rsity and Physical Properties. Journal of Chemical Information and Computer Science 39 169-177. 1 and A W R Payne 1995. A Genetic Algorithm for the Automated Generation of Molecules in Constraints. Journal of Computer-Aided Molecular Design 9 181-202. 

TOXLINE (non-royalty based) Toxicology Information Online National Library of Medicine 8600 Roekville Pike Bethesda, MD 20894 (301) 496-1131 On-line bibliographic database covering the pharmacological, physiological, and toxicological effects of drugs and chemicals. Information is taken from eleven secondary sources. 

The Library of Chemical Information is maintained by the US Food and Drug Administration s Center for Food Safety and Applied Nutrition and is an excellent database for multiple classes of chemicals including food additives, cosmetics, colour additives, pesticides and other chemicals. 

Chemithon film sulfonating-sulfating systems, 23 544-547 Chemithon reactor, 23 544 Chemoinformatics, 6 1-25 chemical databases, 6 19-20 chemical information retrieval, 6 6—19 chemical information storage, 6 2-6 chemical library design, 6 17-18 clustering techniques, 6 16-17 conformational flexibility, 6 10-11 conformational searches, 6 10-11 data analysis and preparation, 6 20-21 data searching, 6 6-19 diversity searches, 6 14-18... 

Ertl, P., Roggo, S. and Schufienhauer, A. (2008) Natural product-likeness score and its application for prioritization of compound libraries. Journal of Chemical Information and Modeling, 48, 68-74. 

Budgeting. Changes in the storage and retrieval of chemical information require that libraries anil information centers now consider not only what should be purchased but also what monies should be allocated for the purchase of information in nonprint formats such as CD-ROMs (compact disk read-only memory and on-line databases. Coupled with this is budgeting for the cost of hardware and software to enable the rapid and cost-effective delivery of needed information. The geometric increase in sources, both printed and on-line, has increased ihe role of the information specialist as an expert in the delivery of chemical information. Retrieval from increasingly diverse and complex sources becomes the paramount issue for searchers of chemical literature in the 1990s. 

Most corporate databases of chemical compounds (libraries) are of the 2D type. The databases are managed using software that allows fast registration of new structures, fast retrieval of previously stored compounds, and fast substructure searching. (For more information about chemical database management software, see www.mdl.com or www.daylight.com.)... 

Harris, S. E., Orpen, A. G., Bruno, J. J., Taylor, R., Factors affecting d-block metal-ligand bond lengths Toward an automated library of molecular geometry for metal complexes. Journal of Chemical Information and Modeling 2005, 45, 1727-1748. 

Finally, for routine applications, our software provides a database management system called BASIS for storage and manipulation of chemical information. BASIS can access generally available spectral libraries from three different spectroscopic techniques (MS, H-NMR and F13C-NMR, IR), and permits the creation of new libraries. For structure elucidation and substructure search of unknown compounds, library search algorithms allow the retrieval of identical and structurally similar spectra. 

There are a number of commercial sources of chemical information that are very detailed and encompassing, but generally available only at high cost to industrial users. These include the Chemical Abstracts Service (www.cas.org), Dialog (library.dialog.com/bluesheets/html/ bl0304.html), Prous Science (www.prous.com), and Derwent (www.derwent.com) databases. In... 

The days of the hard copy encyclopaedias of chemical information are certainly numbered. Most of the important ones are now available in CD-ROM format. The data on these CD-ROM s can be conveniently searched, in the home, the office or the laboratory making a trip to the library unnecessary. The highly important databases of international patent information are also available in the same format and also on websites via the Internet. The searching of large databases, e.g. Chemical Abstracts, by inputting chemical structures has lessened the need for an expert to come between the researcher and this information. 

This definition is important because it means that an unexpected product such as the result of a rearrangement is treated as an exception in the same way as products arising from impurities etc. From a chemical information perspective, this means that a library is defined by one or more transformations from reagents to R-groups and the way in which the R-groups are joined together. 

There has been a rapid proliferation of commercial search interfaces, such as DataStar and STN International. STN may deserve special mention since it is a science information service operated by Chemical Abstracts Service (CAS) in North America, Fachinformationszentrum-Karlsruhe (FIZ-K) in Europe, and Japan Association for International Chemical Information (JAICI) in Japan. It is available as online subscriber access to 220 databases (STN Express) and as web access (STN on the Web for experienced searchers and STN Easy for infrequent searchers). See www.cas.org/stn. html and/or www.stn-international.de/. Since Internet search techniques depend on the interface available, no detailed explanations are given here. There are several published guides to database searches for chemical and physical properties, but the situation is evolving rapidly and it is recommended that you consult a reference librarian for information about the current situation concerning search interfaces at the library you use. 

References for articles reporting results of ab initio quantum chemical calculations on different properties of aniline and derivatives can be retrieved from the compilation Quantum Chemistry Library Data Base (QCLDB), Japan Association for International Chemical Information, Tokyo, Japan, 2005. 

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