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.
Case Ultra represents a new generation of
our existing comprehensive set of bioactivity/toxicity prediction software. Case
Ultra was developed with an objective to meet the current and most updated
regulatory needs for safety evaluation of compounds and to take advantage of
latest developments in the QSAR research, rapidly evolving safety evaluation
requirements and also to take advantage of fast developing computer platform
specifications. It gives us the ability to quickly address the scientific and
technical needs of our customers. The new program features several improvements
and additions in terms of functionality, speed, scalability and ease of use. The
user interface was completely revamped with new features, many new QSAR
descriptors were added, new methodologies were added and continuously being
updated for assisting in the safety evaluation of chemicals.
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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