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借模式辨认,建立了N-亚硝基化合物(NNC)的结构致癌活性关系(SCAR)的双区理论模型,153个NNC的计算结果与实验事实的一致达97.4％。实验事实的模式辨认处理揭示: NNC致癌作用的关键步骤是DNA互补碱对的横向交联,其中亲电中心之一是熟知的α-位,而另一个中心则应是β-位或恰好相当于(?)-位的Υ-位。NNC的SCAR可根据结构与化学活性的关系,做出合理的阐释。本文报导了此模式辨认处理的数学方法、数值结果和数据集。
Based on the pattern recognition, a two-region theoretical model of structure-activity relationship (SCAR) of N-nitroso compounds (NNCs) was established. The calculated results of 153 NNCs were 97.4% identical to the experimental ones. Pattern recognition of experimental facts reveals that the key steps in the carcinogenicity of NNC are lateral cross-linking of DNA complementary base pairs, where one of the electrophilic centers is the well-known alpha-position and the other center is the beta-position or exactly Y-bit at (?) - bit. The SCAR of NNC makes reasonable explanations based on the relationship between structure and chemical activity. This article reports on the mathematical methods, numerical results, and data sets for this pattern recognition process.