Use of Biodescriptors and Chemodescriptors in Predictive Toxicology: A Mathematical/Computational Approach
2002
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Use of Biodescriptors and Chemodescriptors in Predictive Toxicology: A Mathematical/Computational Approach
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2002
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University of Minnesota Duluth
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Technical Report
Abstract
Development and applications of biodescriptors for predictive toxicology by our NRRI team
has been expanded to incorporate three major types of biodescriptors: a) global descriptors
from invariants of matrices associated with proteomics maps, b) a set of local invariants
describing various aspects of each map (instead of one global biodescriptor), and c)
spectrum-like descriptors for the characterization of proteomics patterns.A successful HiQSAR model has been developed for a set of 55 halocarbons for which
cellular level toxicity data is available. It may be noted that this is the "superset" of
compounds from which the "subset" of twenty halocarbons, currently being tested by
WPAFB and Dr. Witzmann using the DNA microarray and proteomics analysis, was
selected. Selection of parameters for the HiQSAR was based on the mechanistic
hypothesis that dissociate electron attachment and subsequent formation of free radical$,
leading to lipid peroxidation, is a major factor in halocarbon toxicity. This conclusion was
derived from Dr. Balasubramanian's previous research, based on high-level quantum
chemical calculations. If the hypothesis is correct, calculated parameters such as vertical
electron aftinity(VEA) should be strongly related to a chemical's toxicity.
Description
Progress Report of the Air Force Project; Covering research period 3/01/01 to 8/31/02; Agency No: DOD/F49620-02-1-0138; U of M No: 1613-189-6235
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Basak, Subhash C. (2002). Use of Biodescriptors and Chemodescriptors in Predictive Toxicology: A Mathematical/Computational Approach. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/187275.
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