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Pure Appl. Chem.
76(10), 1927-1931, 2004
Pure and Applied
Vol. 76, Issue 10
QSAR and related procedures for prescreening and predicting potential
Department of Agricultural Chemistry, Kyoto University,
Abstract: This workshop has been organized to cover various
quantitative structure-activity relationship (QSAR) and computer aided
procedures currently carried out for the prediction of the endocrine
activity of unknown compounds. Each of the procedures has own scope
as well as limitations. It seems inappropriate to consider that a single
quantitative prediction model derived from each of these procedures
could solve the entire issue. Because the model building is highly dependent
on the data/knowledge about endocrine activity of a large number of
existing compounds accumulated to date and the data/knowledge are growing
constantly, the model has a destiny to be amended forever as
the structure-activity data of newly synthesized compounds are accumulated.
The skepticism about in silico and QSAR procedures put forward in the
past is likely to be cleared at least to some extent if not entirely
by participating in this workshop.
*Report from a SCOPE/IUPAC project: Implication of
Endocrine Active Substances for Humans and Wildlife (J. Miyamoto and
J. Burger, editors). Other reports are published in Pure
Appl. Chem. 75,
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