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.

A new addition to these methods is the METAPC program, an expert system capable, when coupled with appropriate dictionaries, to predict the metabolic transformations that may be produced when the molecules are ingested or dumped in the environment.

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.
 

CASE Ultra

Advanced Windows based Structure-Activity Relationship (SAR) automated expert system, flexible licensing scheme.

METAPC

Windows based Metabolism and Biodegradation Expert System, full version.

MCWeb

Web-based Structure-Activity Relationship (SAR) automated expert system, full version.

Modules

Modules available for MC4PC, TOX

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Copyright © 2013 Multicase Inc
Last modified: 02/13/13

MultiCASE MC4PC-based computational toxicology estimations are intended to be used as part of a weight of evidence approach for hazard and risk assessment that includes laboratory experimental data. Computational toxicology predictions are not intended as a substitute for appropriate animal or clinical studies. Results obtained with certain MC4PC software modules should be regarded as preliminary and subject to change.