Reagent databases

Many chemists have been surprized to discover that their reagent database applications have not proved adequate for Combinatorial Chemistry. In some instances, the required search queries can not be answered. For example, list the 10 most similar reagents to a given... 

Figure 6.8. Number of pharmacophore points in drug databases (MDDR + CMC) and reagent databases (ACD).

Project information describing hypotheses, where compounds are at in a project and decisions made with respect to templates and particular compounds Miscellaneous special purpose databases (e.g., ACD, GeneGo, ChEMBL, custom databases of hterature data built under contract, external chemistry synthesis tracking database, a high throughput reagent database)... 

Hardware, Software, and Data to Prepare a Reagents-Database from ACD... 

When is a compound to be considered as a starting material, and when as a reagent There is certainly some arbitrariness involved in such a distinction, because both a starting material and a reagent might contribute atoms to the reaction products. Some reaction databases consider a compound to be a starting material when... 

This is a question of reaction planning. To answer such a problem reagents and reaction conditions have to be found that allow one to perform the desired transformation. Such a question is best answered by a query into a reaction database (see Section 5.12). 

A significant aid in the preparation of the second edition was the tremendous resources now available on the Internet for searching references to virtually any subject or key word within the scientific literature. For this reason, adding endless references to each chapter probably only would increase the size of the book by hundreds of pages, but add very little real value. Far better is for the reader to make use of pertinent Internet databases to search for key words, structure names, or reagent acronyms which can provide lists of hundreds or even thousands of additional references or links regarding any bioconjugation technique of interest. 

Today, nearly every important reagent or method reported in the literature has a patent or patent application associated with it, especially if it has potential commercial value. A search of the patent databases, such as the United States Patent and Trademark Office (http //www. uspto.gov/) or the European Patent Office (http //ep.espacenet.com/) for key words or the potential names of inventors can provide a list of any existing issued patents or patent applications related to a bioconjugate technique or compound. In addition, a fee-based service such as Delphion is particularly effective at finding patents related to any subject matter (http //www. delphion.com/). 

The National Cancer Institute (NCI) research resources database lists scientific information, tools, reagents, and services for cancer researchers on its website at http //resresources.nci.nih.gov. 

Solid-phase reagents, 12 136 Solid-phase regrowth (SPR), in compound semiconductor processing, 22 190 Solid phases, soap, 22 728-731 Solid-Phase Synthesis database, 6 20 Solid polymer electrolyte (SPE) process,... 

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