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 from CAS' 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.