SciFinder database

Antwerp (2004), and Strasbourg (2006) in the covered period of this chapter. Certainly there has been a lot of activity in the pyridazine and benzo derivative field in the 1996-2006 period. A search on the Web of Science revealed 1756 articles for the topic pyridazin , 574 for phthalazin and 168 for cinnolin . The same search on the Scifinder database revealed 5203, 1943 and 462 hits for the concepts pyridazin , phthalazin , and cinnolin , respectively. Patents have only been taken into account in Section 8.01.12. In this chapter emphasis has been put on new and adapted older methods, as well as new interesting examples of well established methods. Selections necessarily had to be made due to the large amount of material published within the considered timeframe. Fully conjugated pyridazines, phthalazines and cinnolines as well as (partly) reduced and oxo forms (both only in the 1,2-diazine ring) are covered in this work. 

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. 

Fig. 7.2 Overview of the number of scientific publications in the field of enantiomer separation employing different separation techniques for the time period 1964—2002. (Data retrieved from the SciFinder Database).

Even though MTs exist naturally with zinc and/or copper bound to them, the discovery of the first MT in 1957 from horse kidney was the result of a search for a cadmium protein. Since then, MTs have continuously challenged the interest of chemists and life scientists. A search in the SciFinder database with metallothionein as the entry yields about 15,000 publications and reveals more than 700 articles per year over the 1991-2001 decade. It also shows that developments in MT research have been covered by about 300 reviews. The widespread occurrence of MTs in nature suggests that they serve an important biological function not yet completely established. It would appear that MTs have no enzymatic activity, nor do they perform any catalytic role in known metabolic processes. Precise identification of the function of MTs accounts for the outstanding number of works available (as indicated by the search results) and prompts most of the research currently being undertaken. 

Figure 2. Number of publications devoted to the oxygen reduction reaction on chalcogenides, macrocycles and platinum materials between 1961 and July 13, 2009 based on SciFinder database using oxygen reduction as the keyword. Reproduced from Y. Feng, and N. Alonso-Vante Phys. Stat. Sol. (b) 245 (2007) 1792, Copyright (2007) with permission from Wiley-VCH Verlag GmhH Co, KGaA.

Fig. 14.1 Number of publications devoted to the oxygen reduction on chalcogenides between 1961 and present date (April 10, 2012) based on SciFinder database using oxygen reduction as the keyword...

Medline covers primarily biomedical literature, containing more than 13 million citations (October, 2002) of articles from more than 4600 journals published since 1958 [18]. The database covers basic biomedical research, clinical sciences, dentistry, pharmacy, veterinary medicine, pre-clinical sciences, and life science. Medline, a subset of PubMed, is a bibliographic database produced by the US Nationcil Library of Medicine (NLM). The database is available free of charge via SciFinder Scholar or PubMed [19]. 

In the mid and late 1990s CAS developed the ChemPort module as a linked gateway to primary literature. The CAS online delivery clients arc able to move into CbemPort to display primaiy literature by presenting stored or dynamically generated URLs to ChemPort. Conversely, ChemPort will link a user to SciFinder to provide access to the CAS databases. 

Access to CAS databases is only possible on computers on which the SciFinder software has been installed. Tt is directly available at CAS, computational seiwice centers, or library seiwices with online access. The database is not free of charge access can be obtained only via these services. After the licensed software has been installed and online access is obtained, the program tan be started. 

We should not minimize the effects that electronic searching of patents has had on the business of research. In 1990, CAS introduced MARPAT, which is a database of Markush (generic) structures found in patent documents [1]. This database provided a valuable tool for patent searching in a more comprehensive way than had been available previously. In 1995, CAS launched SciFinder, which provided access to the patent literature for chemists on their desktops. Using the SciFinder interface, one may search for research topics, authors, companies, or structures/reactions. From a practical viewpoint, SciFinder did more to enhance the searching capabilities of the medicinal chemist than any other tool. Even today, SciFinder continues to provide a first pass through the patent literature when chemists want to include patents in their searching. Indeed, when a search is performed, patent references are included in the answer set. Only very recently have there been additional tools to search the patent literature that have found widespread use. 

All chemical shift data presented in this book come either from the primary literature or from spectra obtained in the author s laboratory. All spectra actually depicted in the book derive from spectra obtained by the author at the University of Florida. All data from the literature were obtained via searches using MDL Crossfire Commander or SciFinder Scholar. Persons interested in accessing such primary literature can do so readily via these databases by simply searching for the specific compound mentioned in the text. 

Regarding the multitude of NMR chemical shifts of specific compounds that are provided within the text, references for chemical shifts of individual compounds for the most part will not be cited. It is assumed that if such references are required, the reader can find them by a quick search using either MDL Crossfire Commander or SciFinder Scholar. The author found MDL Crossfire Commander the superior database for locating specific NMR data. 

SciFinder at http //www.cas.org/SCIFINDER/scicover2.html is an easy-to-use desktop research tool that allows the user to explore research topics, browse scientific journals, and access information on the most recent scientific developments. SciFinder Scholar is a desktop research tool designed especially for use by students and faculty to easily access the information in the CAS databases. With either tool, one can search Chemical Abstracts and the CA Registry by author name, research topic, substance identifier, chemical structure, or chemical reaction. 

The examples from SciFinder and the Merck Index are not intended to question the quality of these products, which we consider to be outstanding. They are invaluable resources to many chemists worldwide, and the error rate in these two databases is insignificant if one takes into account the enormous volume of indexed data. One of us has published a structure-activity paper on HIV-protease inhibitors [31] where a modified peptide was present in both the training set and the test set. Al Leo of Pomona College has recently [32] detected 100 chemical and name errors in the printed version of the sixth edition of Burger s Medicinal Chemistry [33], errors that will be corrected in the on-line edition [34]. One can never be too careful in verifying the available information, in particular if one is to invest a significant amount of resources in that area. 

The interest for applications of pyridazines, phthalazines, and cinnolines as pharmaceuticals, agrochemicals, and materials certainly increased in the period 1996-2006. The database Scifinder revealed that 669 patents containing the topic pyridazine were published in this time frame. Similarly, for the benzo analogs phthalazine and cinnoline ... 

Chemical Abstracts Service Registry database, Scifinder, (March 2006). 

SciFinder Scholar lets students and faculty search the CAPlus and Registry databases by authors names, concepts, chemical names, molecular formulas, CAS Registry Numbers, chemical structures, and specific references such as a patent number. SciFinder allows these options, plus other ones for handling the queries and hits. The latest version of SciFinder also can search Medline. 

Although SciFinder and SciFinder Scholar are very user friendly and are great software products, the user may not realize that the searches are not retrieving all the information stored in the 200 databases at STN. To illustrate that other STN databases contain pertinent information, we present in Table 1 the results of an STN search we did about 5 years ago. We searched for common terms obviously relevant to our audience, such as computational chemistry, molecular orbital, and force fields. These terms are listed across the columns of the table. In most of the searches we qualified the search inquiry so that only hits relevant to computational chemistry would be retrieved. The table shows clearly that the CAPlus file had a great many hits, as expected. However, it is also obvious that most of the other STN databases also contain pertinent hits. We present these results just to illustrate the sort of information that is accessible with the full-blown STN search tools. 

SciFinder provides an easy interface to search efficiently scientific information without needing to learn complicated issues of database searching of chemical information. Tutorials are available on the web for using Explore by Research Topic, how to set up a Keep Me Posted alert to get breaking news, Browse the Table of Contents of journals, and other SciFinder features. Explore by Chemical Structure allows one to find substances based on their structure to display its physical properties, as well as information on obtaining the substance from commercial sources. CAS STN and SciFinder are considered the most extensive source of chemical information, particularly for information from the patent literature. 

To gather this information, we relied primarily on SciFinder Scholar to search for key words, topics, or authors in the Chemical Abstracts Service (CAS) database. SciFinder searches CAS s CAplus, which is their main database of abstracts of journal articles and other literature. The search task was not straightforward. Whereas abstracts of individual articles are often long and detailed, the descriptions of books are minimal. Most unfortunately, individual chapters in many multiauthored books have not always been well abstracted by CAS often the chapters are listed with little more than the number of references cited. 

From Figure 2, it is obvious that using the CAS database to find the majority of books in our survey turned up relatively few of the books published in the last two years. Moreover, our use of SciFinder suggests a nontrivial number of books may be missing from the CAplus database. We estimate that our present tabulation could undercount the true total number of computational chemistry books by as much as a few hundred. 

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