| In this work, the versatility of the Multicase and META programs towards a variety of different endpoints are shown. The Multicase program is a powerful analysis tool that can help to find the underlying functionalities that may be responsible for the activity of a chemical. This was used to help develop an understanding of the mechanisms of toxicity to marine life, by analyzing the Vibrio fischeri bacterial test for aquatic toxicity. The model developed could predict 94% correct whether or not a chemical would be toxic or non-toxic.; The transport properties of chemicals across the blood-brain barrier (BBB) is of importance in the evaluation of new drug candidates, and the Multicase program was used to not only help develop a greater understanding of the transport of chemicals across the blood-brain barrier, but also to aid in the evaluation of the ability of chemicals to cross the blood-brain barrier as well. The model developed had an r2 of 0.77, and possesses the largest quantitative dataset that we know to have been put together.; The META program is an expert system that is capable of predicting the potential metabolic reactions that can occur when a chemical is either metabolized by an organism (e.g. a mammal), or placed under certain conditions (e.g. photodegradation). As a continuation on previous work, the program was expanded by the building of a module containing potential metabolic transformations that may occur in plant life upon addition of an agrochemical. This was done to aid in the discovery of new herbicides, pesticides, fungicides and insecticides, for the potential reactions that can occur in the plant can now be evaluated in an efficient manner. The module created correlated 88% with metabolites that had been published in the literature to have been found. |
