Multi-step reactions in CrossFire Beilstein

Discover CrossFire Beilstein’s eagerly anticipated new content addition – multi-step reactions. The next update in June sees CrossFire Beilstein incorporating a type of reaction that hasn’t been indexed before.

Multi-step reactions enable chemists to go beyond fundamental reactions: find and understand the individual steps within the overall reaction and find suitable starting points for their synthesis design. This significant development increases CrossFire Beilstein's value to synthetic and organic chemists through finer granularity of the reaction data. Multi-step reactions support retro synthesis and enable chemists to find better pathways and more effective synthesis routes.

CrossFire Beilstein serves as the foundation for the next generation of information tools that will further support the selection, design and optimization of synthetic processes. Users will be able to check synthetic pathways from simple, readily available starting materials to their desired target molecule. Furthermore, a broader range of synthesis routes will be available to generate compound libraries in High Throughput Screening.

Scheme:

Reactions 4,5 and 6 represent the new type

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CrossFire Beilstein Database Advisory Board Meeting - New Orleans

The Beilstein Database Advisory Board’s second meeting took place in New Orleans, during the ACS Spring conference. Elsevier purchased the Beilstein database from the Beilstein Institute in 2007 and since then the entire CrossFire team has been focusing on enhancing services. We thank the board for giving valuable input into the direction in which CrossFire Beilstein is heading.

The board members provide recommendations on the scope, coverage, quality and continuing development of the database, as well as overall strategy and direction. The members are:

Dr. James E. Audia, Eli Lilly, Indianapolis, IN, USA
Prof. A.G.M. Barrett, Imperial College, London, UK
Prof. Dr. Erick M. Carreira, ETH Zürich, Switzerland
Prof. Robert H. Grubbs, California Institute of Technology, Pasadena, CA, USA; Nobel Prize in Chemistry, 2005
Dr. Torsten Hoffmann, F. Hoffmann-La Roche Ltd., Basel, Switzerland
Prof. Dr. Horst Kunz, University of Mainz, Germany
Dr. Ge Li, WuXi PharmaTech, Shanghai, ChinaDr. Graeme Robertson, Siena Biotech, Siena, Italy
Dr. K. Barry Sharpless, Scripps Research Institute, La Jolla, CA, USA; Nobel Prize in Chemistry, 2001
Prof. Barry M. Trost, University of Stanford, CA, USA
Prof. Henry N. C. Wong, Chinese University Hong Kong, China

All present acknowledged a substantial enhancement in the interface development and showed an enthusiastic response to the forthcoming content developments, particularly the multi-step reactions.

The broad range of expertise represented by this distinguished board has been assembled to represent the views of academic and corporate chemists from around the world and provide us with a tremendous resource of experience and expertise.

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Scopus - CrossFire linking

Did you know that the link between CrossFire Beilstein and Scopus now goes both ways, allowing researchers to view the same publications from all the relevant perspectives?

Existing seamless linking from Scopus to Beilstein is achieved simply by clicking a button which gives the option to take the structure to CrossFire, where more chemical information – compounds and reactions - can be viewed.

Such a link has now been established from CrossFire Beilstein to Scopus. When a publication is indexed in both, CrossFire uses the “cited by” information from Scopus to bring the bibliographic details over from Scopus. The “cited by” number indicates the relevance of the publication, giving a good indication as to the accuracy and quality of the data that CrossFire Beilstein has indexed from it.

This link to Scopus means that researchers can further investigate how other authors have used variances of the underlying concept of the original publication, or get confirmation about the validity of the concept or data. This in turn gives you a more powerful way to quickly review and assess the information you retrieve and make decisions more effectively by allowing views from all relevant angles.

The “cited by” page is free of charge and does not require a Scopus license.

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CrossFire Beilstein coverage has been expanded - Organic Letters

DID YOU NOTICE that CrossFire Beilstein coverage has been expanded to include the inaugural volume of the prestigious American Chemical Society journal, Organic Letters (1999)?

Responding to customer feedback, CrossFire Beilstein has added important and experimentally validated reaction information published in the first 13 issues of Organic Letters, widely acknowledged as one of the world’s most important organic chemistry journals. As a result the compound index in the database has been expanded and extremely useful facts about these compounds have been added, facts that are supported by experimental findings.

Inaugural volumes of peer-reviewed journals often attract extremely high-quality papers that continue to be cited many years after original publication.

Important publications added include:

Synthesis and activity of a new generation of ruthenium-based olefin metathesis catalysts coordinated with 1,3-dimesityl-4,5-dihydroimidazol-2-ylidene ligands
Organic Letters 1(6)
M. Scholl, S. Ding, C.W. Lee and R.H. Grubbs

Comprehensive coverage of this important ACS journal in CrossFire Beilstein contributes to the wealth of experimental property data available and further solidifies its position as the organic chemistry database of choice, particularly in the area of chemical reactions.

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Patent Chemistry Database - increased content

New compounds and reactions within the Patent Chemistry Database (PCD) have widened the avenue of research possibilities open to chemists. An in-depth indexing initiative within the fast-growing patent class A61K (medicinal, dental and toilet preparations) means that all new incoming pharma-related patents will be fully indexed just four weeks after their receipt. This includes substances, reactions and their data, including Markush structures and bioactivity data.

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Tips and Tricks

See for yourself how easy it is to group and sort information through the enhanced CrossFire Commander 7.1 grouping feature. Not only can groups be sorted by group or a hitset, but also unwanted hits can be excluded, or hitsets can be limited to a certain value.

The feature is accessible in the results tab of Commander via the button “Sort/Group” 

 This opens a box in which you can switch between Sorting and Grouping:

Check the checkboxes of your preferred solvents, set the radio button to “limit to” and press ok to retrieve a new hitset with higher relevance to your question.

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Prof. Sandy Lawson receives the prestigious Mike Lynch award

Prof. Sandy Lawson, Director of Research and Development for CrossFire received the prestigious Mike Lynch award from the Chemical Structure Association (CSA) Trust. The award was presented on June 1, 2008 during the International Conference on Chemical Structures in the Netherlands. The honor was bestowed upon him in recognition of 25 years of outstanding accomplishments in the field of cheminformatics, specifically relating to the development of the CrossFire Beilstein database. Find out more here.

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Corporate Wide Access (CWA)

What is CWA? Exactly what the name implies - unlimited corporate/campus access to the worlds most deeply-indexed collection of searchable structure and reaction data. CWA means there are no longer just specifically designated users - anyone can use the CrossFire databases at any time, with no restrictions. This unrestricted access ensures an increase in usage, leading to more effective research and increased value for customers.

CrossFire provides chemists worldwide with the high quality information they need – whether a specific reaction or identification of a synthetic route. It is the key entry point for such searches.

CWA ensures chemists can rapidly locate relevant data without being held up by administration, accounts and passwords. Less administration – users can log in without having an account or password – quicker access to searching possibilities, faster access to results.

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Panel discussion sheds new light on the evolving use of chemical information

At the ACS Spring Meeting in New Orleans this year, Elsevier hosted a successful panel discussion looking at the evolving use of chemical information. The panel members represented a wide range of expertise, including some highly respected scientists: Dr. Graeme Robertson, (VP, Portfolio Management at Siena Biotech S.p.A., Italy), Dr. Torsten Hoffmann, (Hoffmann La-Roche Ltd. Switzerland), Prof. Jonathan Goodman, (University of Cambridge, UK), Prof. Johann Gasteiger, (Universitaet Erlangen-Nuernberg, Germany), Prof. Tudor Oprea, (University of New Mexico, USA), Dr. Wendy Warr, (Wendy Warr & Associates, UK) and Dr. Adrian Shell, (Senior Books Acquisition Editor, Chemistry, Elsevier Ltd, UK).

An insightful and varied discussion ensued, including perceptive comments on text mining and moving beyond databases. The importance of data quality and reliability emerged as a key topic: accurate data being what drives researchers forward. Another topic discussed in some depth was the need to move beyond data towards tools with analytical capabilities so that chemists can foucs more tightly on their next step. The discussion also centred on the possibility of integrating chemical and biological data in order to get a more holistic view for drug discovery.

The panel raised ideas about how the CrossFire databases could adapt to meet some of the trends and future directions, including improved retrieval systems, data interaction and ensuring that internal data is merged with external data. This data could then be corrected, validated or otherwise annoted through web 2.0 collaboration tools.  These ideas fall neatly into the CrossFire databases serving as the foundation for the next generation of information tools which will further support the selection, design and optimization of synthetic processes.

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