Chemical information retrieval

Budgeting. These changes in the storage and retrieval of chemical information requite that Hbraries and 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 deHvery of needed information (15). The geometric increase in sources, both printed and on-line, has increased the role of information speciaHst as an expert in the deHvery of chemical information. Retrieval from increasingly diverse and complex sources becomes the paramount issue for searchers of chemical Hterature in the 1990s. 

Chemical industry quicklimes, requirements for, 15 68 Chemical information retrieval, 6 6-19 Chemical information storage, 6 2-6 Chemical insecticides, problems associated with, 14 349-350... 

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... 

Several groups have a special interest in chemical information handling, in particular the subjects of chemical structure storage and computer-assisted chemical synthesis. The most remarkable French contribution in this area is the DARC system developed by Jacques-fimile Dubois for molecular encoding and chemical information retrieval. ... 

The major capabilities of chemical information retrieval today are formula searches, substructure searches, exact match searches, and sequence match, homology, and subsequence searches. (Name, textual, and data searches are ignored in this note, as essentially belonging to the realm of text and data retrieval.)... 

Similarity and Clustering in Chemical Information Retrievals Willett, P. Research Studies F ess Letchworth, 1987. 

CAS = Chemical Abstracts Service CCDC = Cambridge Crystallographic Data Centre CFS = conformationally flexible (3D) searching CIR = chemical information retrieval CSD = Cambridge Structural Database (CCDC) IR = information retrieval NCI = National Cancer Institute PDB = Protein Data Bank (Brookhaven) STN = Science and Technology Network. 

The study of chemical databases and chemical information retrieval is a specialized sub-domain of information retrieval (IR), which itself is one of the major fields of study in information science . Many of the principles of design of chemical databases and their indexing originated in conventional text IR research, and an air of cross-fertilization persists. 

The selected lead is then developed by a cyclic process in which analogs are synthesized and bioassayed, results are analyzed, and new analogs postulated to have even greater activity are proposed for synthesis. This is the traditional realm of medicinal chemistry and the area in which most of the work on medicinal chemical information retrieval has been done. Novel compounds synthesized in the analog evaluation may be patented at any point, and for particularly promising compounds, additional analogs may be prepared for patent protection. 

Development of a safe and useful drug, which is the ultimate goal of medicinal chemistry, is an extremely complex and costly process. The purpose of medicinal chemical information retrieval is to support this process, to permit rapid and accurate identification of clinically useful compounds with minimal risk, cost, or delay. The types of information required to provide this support are extensive and diverse. The exact types of data needed will be discussed in more detail later, but some generalizations can be made about the way the data must be used. 

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