Chemical information searches, future

To properly understand the likely future trends in searching, one must first consider the current situation. Particularly, how do researchers of chemical information go about finding the information they need What works well What does not work well How does their searching differ from searching of other kinds of scientific information or universal kinds of searching such as that provided by Google ... 

This Accelrys provided database is based on the journals of the Royal Society of Chemistry (RSC) (308). It primarily contains information on the metabolic fate of chemicals (including pharmaceuticals, agrochemicals, food additives, and environmental and industrial chemicals) in vertebrates, invertebrates, and plants. New entries can be added, and the database may be searched graphically. This database can be combined with various computational tools from Accelrys for target-specific analysis and modeling. Metabolic pathways are organized alphanumerically, and future releases are scheduled to include a comprehensive survey of the metabolism literature (308,309). 

Only a few years ago it appeared that only one case of homogeneous hydrogenation catalysis was known—the cuprous-acetate-in-quinoline system. The uniqueness of this system appeared to define a very special set of chemical and physical circumstances. However, recent searching for this type of catalyst has disclosed a number of active catalysts. It appears possible that many more will be found in the future and that the chemical reactivity of hydrogen at low temperatures has not been fully appreciated. As new and old systems become better defined, there is high hope that this scientific approach to hydrogenation catalysis will continue to provide critical information of theoretical and, ultimately, of great practical importance. 

Approximately three decades ago, the U.S. government created the Registry of Toxic Effects of Chemicals (RTECS) database (www.ccohs.ca/education/asp/search rtecs.html). Initially available in book form only, it became later available on CD-ROM, from the National Institute of Occupational Safety and Health, USA, or affiliated vendors (e.g., the Canadian Center for Occupational Health and Safety [CCOHS] www.ccohs.ca). This database contains information on approximately 120,000 substances, including (where available) acute and chronic toxicity data for terrestrial organisms, primarily mammalian species, such as rats, mice, rabbits, monkeys, and humans. This database will be transferred to the private sector in the near future for maintenance. RTECS cannot be searched by structure, but by name, formula, CAS, and several other means. CCOHS provides also a website which allows limited searching of the RTECS database at ccin-foweb.ccohs.ca/rtecs/search.html, but access to data is for subscribers only. 

If these issues can be addressed, then integrated searching becomes a fairly straightforward technical issue. Wild (2006) introduced a four-layer model of future life science information storage and use that is scalable to large volumes of information and that tackles some of these points. The layers are, as follows, with the main connection point to the chemical researcher being in the fourth layer ... 

A synthetic chemist, either an industrial or an academic one, often finds himself searching the literature for specific chemical reactions. In a typical literature search in the library, there are no good methods for finding the type of chemical transformation he is searching for, especially in a specific structural environment. If he is lucky, he may stumble upon a review of relevant chemistry. If not, he has a great deal of work to do. He must wade through a tremendous amount of information and, in a sense, prepare his own review. After he is done, he may as well write up his review and save someone else the trouble in the future. 

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