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Knowledge-based systems are computer programs aimed at organizing relevant
experimental data for the purpose of helping a user make a decision about real
world problems. Our group, over the years, has developed two such programs, CASE
(Computer Automated Structure Evaluation) and its successor, MCASE/MC4PC,
designed for the specific purpose of organizing biological/toxicological data
obtained from the evaluation of diverse chemicals. These programs can
automatically identify molecular substructures that have a high probability of
being relevant or responsible for the observed biological activity of a learning
set comprised of a mix of active and inactive molecules of diverse composition.
New, untested molecules can then be submitted to the program, and an expert
prediction of the potential activity of the new molecule is obtained. MCASE
differs from CASE in a great many ways, but the major algorithmic difference is
the use of hierarchy in the selection of descriptors, leading to the concept of
biophores and modulators. The ability of these methods to predict activity in unknown
molecules has been evaluated and compared to the results of equivalent
experimental assays. It is found that these methods offer a viable alternative
to both in vitro and animal bioassays.
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Send mail to
saiakhov@multicase.com with
questions or comments about this web site.
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