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ACD and CAS Announce the Publication of Predicted Molecular Properties for Over 12 Million Chemical Structures
Toronto, Ontario, June 4, 2002 -
Advanced Chemistry Development, Inc. (ACD) and Chemical Abstracts Service (CAS)
are proud to announce the publication of predicted molecular
properties for over 12 million chemical structures. This is a significant
milestone in ACD's collaboration with CAS, which was announced on August
26th, 2001, at the American Chemical Society meeting in Chicago. As part of
their ongoing work to enrich the CAS Registry with new data, CAS
successfully computed and published calculated physical properties for 11.5
million chemical substances by the end of 2001, and is currently calculating
properties for more than 20,000 new substances each week.
Researchers seeking candidate substances for new drugs will especially
benefit from the addition of calculated property data to the CAS Registry.
The calculated properties from ACD, now available in the CAS Registry,
include number of hydrogen donors, number of hydrogen acceptors, number of
rotatable bonds, molecular weight, logD, logP, pKa, and solubility in water.
These calculated properties, created by using CAS substance connection
tables and software developed by ACD, will enable researchers to quickly and
easily focus on the more "drug-like" molecules identified in the Registry
file.
"Adding the calculated properties from ACD to substance information in the
CAS Registry has created a uniquely powerful resource," said Matthew J.
Toussant, CAS Editorial Operations Director. "This collaboration strengthens
our ability to give researchers the insights they need for more efficient
drug discovery."
"This collaboration has been of wonderful value to ACD as it has allowed us
to exercise our predictive methodologies over a range of compound classes
never experienced before," said Robert DeWitte, Director of Marketing at
ACD. "Because of this implementation, our PhysChem Batch product is now
more efficient, more stable and more accurate than ever, and it is able to
compute a significantly broader range of compound classes. It continues to
be a personal delight to collaborate with all of the staff at CAS who are
involved in this project."
Advanced Chemistry Development Inc.
Advanced Chemistry Development (ACD) is a chemistry software company
offering solutions that truly integrate chemical structures with analytical
chemistry information. ACD creates innovative software packages that aid
chemical research scientists worldwide with spectroscopic validation of
structures, elucidation of unknown substances, chromatographic separation,
medicinal chemistry, preformulation of novel drug agents, and chemical
patenting and publication. Combined, ACD's solutions create an analytical
informatics system that provides dramatic feed-forward effects on the
chemical research process. Founded in 1993, and headquartered in Toronto,
Canada, ACD employs a team of over 100 dedicated individuals whose continual
efforts carry ACD's innovative technologies into pharmaceutical, biotech,
chemical, and materials companies throughout the world. Information about
Advanced Chemistry Development and its products can be found at
www.acdlabs.com.
CAS
CAS (http://www.cas.org), 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 scientific
journals 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 as far back as 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.
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