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CAS Will Enrich Databases with Calculated Properties and Reactions Back to 1975
STN®, SciFinder® and SciFinder Scholar Will Give Researchers More Powerful Content for Scientific Discovery
Columbus, OH, August 26, 2001 - Chemical Abstracts Service (CAS) is extending the reach and content of its databases, already recognized as the world's most comprehensive for chemistry-related research and substance information. Researchers seeking candidate substances for new drugs will benefit especially by CAS's addition of calculated property data from Advanced Chemistry Development, Inc. (ACD) and another ten years of reaction information back to 1975 provided by InfoChem GmbH in the CASREACT® file. These additions are planned for Fall 2001 and will be accessible through STN services, SciFinder and SciFinder Scholar. CAS made these announcements during the ACS National Meeting in Chicago this week.
"Our new enhancements will dramatically enrich the content and value of CAS databases for pharmaceutical research and many other avenues of exploration," said CAS Editorial Operations Director, Matthew J. Toussant. "The property data created using ACD software and CAS substance connection tables, along with the InfoChem/ZIC reactions added to CASREACT, open new possibilities for an entire range of substance investigation. In sum, scientists can find more answers to a broader range of questions."
CAS is strengthening its offering in two complementary areas of substance information, accessible to users of CAS databases through SciFinder, SciFinder Scholar or STN search services:
- CAS is adding eight calculated property values to several million substance records in the CAS Registry: number of hydrogen donors, number of hydrogen acceptors, number of rotatable bonds, molecular weight, logD, logP, pKa, and solubility in water. These calculated properties are provided using CAS substance connection tables and software developed by ACD and will enable researchers to quickly and easily focus on the more "drug-like" molecules identified in the Registry file. The same types of property data will gradually be supplied for a wider set of substances in Registry.
- The CASREACT file will be extended back to 1975, with the addition of more than 750,000 single- and multi-step reactions from the German software company, InfoChem. For this collection of reactions, jointly built by the All-Union Institute of Scientific and Technical Information of the Academy of Sciences of the USSR (VINITI) and the German Zentrale Informationsverarbeitung Chemie, Berlin (ZIC), CAS Registry Numbers® will be assigned to reaction participants and each reaction will be linked to its corresponding CAplus document record. These reactions from journal and patent literature will be seamlessly integrated with those previously existing in CASREACT, giving chemists insights in the synthetic information reported during the past quarter of a century.
Advanced Chemistry Development Inc.
Advanced Chemistry Development Inc. (http://www.acdlabs.com) is the leader
in the field of integrated solutions for physical property prediction, desktop chromatography and spectroscopy management, systematic naming, and Web-based access to chemistry prediction. Founded in 1993 and with headquarters in Toronto, Canada, the company currently employs over 100 people and has established worldwide distribution channels. ACD's mission is
to define a new standard in capability for chemistry-based software, addressing the needs of spectroscopy, chromatography, physical property prediction, and chemical naming.
InfoChem GmbH
InfoChem GmbH (http://www.infochem.de), founded in 1989, is a software company focusing on the production and commercial marketing of structural and reaction databases for organic and pharmaceutical chemistry and the development of software tools required for these applications. InfoChem's largest data file is currently containing 4 million structures and 3 million reactions covering the chemical literature published between 1975-1995. It was jointly built by the VINITI Institute (Moscow) and the ZIC Institute in Berlin. In particular, the conversion of these files into commercially usable products has been one of InfoChem's major achievements. InfoChem's "Reaction Classification Algorithm" developed in this context is one of the most powerful tools available for structuring large reaction databases and linking different databases. InfoChem is based in Munich, Germany, with a subsidiary in Berlin. Springer-Verlag (Heidelberg) has held a majority interest in InfoChem GmbH since 1991.
CAS
CAS, a division of the American Chemical Society, is an organization of scientists creating and delivering the most complete and effective digital information environment for scientific research and discovery. CAS provides pathways to published research in the world's journal and patent literature--virtually everything relevant to chemistry plus a wealth of information in the life sciences and a wide range of other scientific disciplines--back to the beginning of the 20th century. CAS publishes the print version of Chemical Abstracts (CA), related publications and CD-ROM services; operates the CAS Chemical Registry; produces a family of online databases; and offers the SciFinder desktop research tool. CAS operates STN International, a network of scientific and technical databases, in association with FIZ Karlsruhe in Germany and the Japan Science and Technology Corporation. The CAS Web site is at http://www.cas.org.
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