Local QSAR based on quantum chemistry calculations for the stability of nitrenium ions to reduce false positive outcomes from standard QSAR systems for the mutagenicity of primary aromatic amines

Muto, Shigeharu; Furuhama, Ayako; Yamamoto, Mika; Otagiri, Yasuteru; Koyama, Naoki; Hitaoka, Seiji; Nagato, Yusuke; Ouchi, Hirofumi; Ogawa, Masahiro; Shikano, Kisako; Yamada, Katsuya; Ono, Satoshi; Hoki, Minami; Ishizuka, Fumiya; Hagio, Soichiro; Takeshita, Chiaki; Omori, Hisayoshi; Hashimoto, Kiyohiro; Chikura, Satsuki; Honma, Masamitsu; Sugiyama, Kei-ichi; Mishima, Masayuki

doi:10.1186/s41021-024-00318-4

Genes and Environment

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Last updated: Mon, 19 May 2025 19:15:12 Z

Local QSAR based on quantum chemistry calculations for the stability of nitrenium ions to reduce false positive outcomes from standard QSAR systems for the mutagenicity of primary aromatic amines

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ISSN: 1880-7062

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