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Computer-optimized molecular parametric analysis of chemical toxicity

The COMPACT (computer-optimized molecular parametric analysis of chemical toxicity) procedure, developed by Lewis and co-workers [92], uses a form of discriminant analysis based on two descriptors, namely, molecular planarity and electronic activation energy (the difference between the energies of the highest occupied and lowest unoccupied molecular orbitals), which predict the potential of a compound to act as a substrate for one of the cytochromes P450. Lewis et al. [93] found 64% correct predictions for 100 compounds tested by the NTP for mutagenicity. [Pg.484]

D. F. V. Lewis, C. loannides, and D. V. Parke, ATLA, 18,91 (1990). The Safety Evaluation of Drugs and Chemicals by the Use of Computer Optimized Molecular Parametric Analysis of Chemical Toxicity (COMPACT). [Pg.215]

COMPACT (computer-optimized molecular parametric analysis of chemical toxicity) [582, 583], a discriminant analysis approach, is described to predict carcinogenicity and other forms of toxicity involving the formation of reactive intermediates by determining the structural criteria for substrate specificity towards cytochrome P-450 enzymes it is claimed that the method is about 75% predictive for rodent carcinogenicity [583]. Recently, a discriminant-regression model was described [584]. It applies stepwise discriminant analysis to form clusters of compounds for which quantitative relationships are derived by multiple regression analysis. [Pg.100]


See other pages where Computer-optimized molecular parametric analysis of chemical toxicity is mentioned: [Pg.491]    [Pg.190]    [Pg.590]    [Pg.491]    [Pg.190]    [Pg.590]   


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Analyses optimal

Analysis of chemicals

Analysis optimization

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Chemical computation

Chemical optimization

Chemical toxic/toxicity

Chemical toxicity

Computational chemical analysis

Computations of molecular

Computer optimization

Molecular analysis

Molecular computation

Molecular computer

Molecular optimization

Optimized parametrization

Parametric

Parametrization

Parametrization of

Toxic analysis

Toxic chemicals

Toxicity, of chemicals

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