Databases Organic Synthesis

If an organic synthesis system is to be of practical use to chemists, it must be set up to interface with large chemical databases such as the databases made available by ISI (the Institute for Scientific Information) and by Chemical Abstracts. We have started... 

As the Albright-Goldman oxidation is relatively little used in organic synthesis, the available literature provides a very limited database to know the sensitivity of many moieties to this oxidation protocol. 

The Albright-Onodera oxidation is seldom used in organic synthesis and, therefore, no extensive experimental database is available that would provide information on its scope and limitations. Nonetheless, it must be mentioned that this oxidation tends to be used as a last resort when more common oxidation protocols fail, and in such cases, very often, it proves to be superior than other common oxidants. The Albright-Onodera oxidation is very conveniently carried out at room temperature using very cheap reagents, and resulting in water soluble side compounds that greatly simplify the work-up. 

Research in ionic liquids and in organic synthesis using ionic liquids as solvents and/or as catalysts is attracting a lot of interest today. More than 300 citations in the SciFinder database looking for the keyword ionic liquid(s) in 2001 clearly indicate this. However, the big interest in ionic liquid methodology has only developed quite recently. In the years before 1997, less than 10 publications per year referred to the progress in this research field. 

Makes chemical structure drawings from ChemDraw and ISIS/Draw understandable to Microsoft Excel spreadsheets. Library of QSAR parameters for 250 substituents. Protecting Groups and Methods in Organic Synthesis (MOS) reaction databases. PCs. 

For the pharmacophore-based screening, a 3-D-pharmaco-phore feature is constmcted by structure-activity relationship analysis on a series of active componnds (26) or is dednced from the X-ray crystal stmcture of a ligand-receptor complex (27). Taking this 3-D-pharmacophore feature as a query structure, 3-D database search can be performed to select the molecnles from the available chemical databases, which contain the pharmacophore elements and may conform to the pharmacophore geometric constraints. Then the selected compounds are obtained either from commercial sonrces or from organic synthesis for the real pharmacologic assays (see Fig. 3). 

This work is available on-line as eEROS. The Encyclopedia of Reagents for Organic Synthesis, e-EROS, provides updated information on 3800 reagents with a database of close to 50,000 reactions. Each reagent entry includes properties such as physical data, solubility, form supplied in, purification, and preparative methods examples of use in reactions and literature references. Search options include name, CAS number, structure and reaction. 

Expert Systems and Smart Databases as Aids to Organic Synthesis Planning. ... 

In the database, the keyword for the use of organotin reagents in organic synthesis is orgsyn the keyword synthesis is used for the synthesis of organotin compounds. 

One problem associated with soHd-phase organic synthesis is the ill-defined nature of a polymer bead from the perspective of reaction databases. As a result, most databases do not contain any of this chemistry. The only dedicated database is the SPORE database (Solid-Phase Organic Reactions), maintained by the FIZ Institute (Berlin, Germany) and commercialized by MDL Information Systems on their Reaction Browser or DiscoveryGate platforms. 

Portal to Kirk-Othmer Encyclopedia of Chemical Technology, Ullmann s Encyclopedia of Industrial Chemistry, Encyclopedia of Reagents for Organic Synthesis, Specinfo Database, etc. 

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