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- W2011991776 abstract "Abstract Studies of molecular structure-carcinogenicity relations for a large set of polycyclic aromatic hydrocarbon (PAH) compounds are reported. A computer-assisted approach using pattern recognition methods was employed to develop a predictive model for PAH carcinogenic potential. Twenty-eight calculated molecular structure descriptors were identified that were able to support a linear discriminant function that could correctly classify 191 PAHs as carcinogens or noncarcinogens. A predictive ability of 90.5% correct classifications was obtained in randomized testing. This study demonstrates that pattern recognition methods can be useful in analyzing PAHs for carcinogenic activity." @default.
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- W2011991776 title "Computer-assisted structure-activity studies of chemical carcinogens: A polycyclic aromatic hydrocarbon data set" @default.
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- W2011991776 doi "https://doi.org/10.1016/0041-008x(80)90117-9" @default.
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