Modelling Metabolism and Reactivity
Session Chair: Philip Judson, Lhasa Limited
Monday, 22 September 2014
from 8.45 to 10:15
|Anthony Hunt, University of California||Refining Concrete Cascade Networks to Explain Acetaminophen Hepatotoxicity Phenomena Within and Across Multiple Scales|
|Philip Judson, Lhasa Limited||Assessing the performance of systems that predict metabolism|
|Mohammed Atari, Cyprotex||PBTK/TD modelling for predicting mammalian toxicokinetics and toxicodynamics|
Several applications are available for predicting the primary sites of metabolism in query compounds by Cytochrome P-450 enzymes, primarily in the liver, and there are a few for predicting metabolic trees and general metabolism inside and outside the liver. They have been taken up by the user community because they are useful but all of them are far short of being able to predict general metabolism with high accuracy. Ultimately, users want to know that predictions have a sound mechanistic basis, what metabolites will reach significant concentrations in particular organs, and/or what metabolites are likely to be found in blood plasma or urine, and how reliable the predictions are.
In this session, Anthony Hunt will talk about using agent-based computer modelling to support the development of mechanistic explanations of hepatoxicity, using acetaminophen as an example; Mohammed Atari will talk about a new approach for predicting mammalian toxicokinetics and toxicodynamics; Philip Judson will talk about a new measure of predictive performance suited to models that deliver qualitative estimates of confidence in the predictions they make.
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