Using Computer Reasoning about Qualitative and Quantitative Information to Predict Metabolism and Toxicity
Philip Neville Judson · 2007
Scientists developing new chemicals need to answer questions such as “will this compound be toxic in humans?” and “I have found something by GC/MS in a sample from an animal study but is it a metabolite of my test compound and, if so, what is it and how was it formed?” In the first case, the compound may not exist at the time when the question is asked, so that prediction has to be based on theory or speculation. In the second case, it is necessary to construct reasonable, putative metabolic trees leading to products with the formulae determined by MS.